Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/286355/Gau-9333.inp" -scrdir="/scratch/webmo-13362/286355/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9334. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 8-Aug-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C9H9O3Br R,R observed --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 O 3 B4 2 A3 1 D2 0 H 5 B5 3 A4 2 D3 0 H 2 B6 1 A5 3 D4 0 Br 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 C 9 B9 1 A8 2 D7 0 C 10 B10 9 A9 1 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 10 A12 11 D11 0 H 14 B14 9 A13 10 D12 0 H 13 B15 14 A14 9 D13 0 H 12 B16 11 A15 10 D14 0 H 11 B17 12 A16 13 D15 0 H 10 B18 11 A17 12 D16 0 H 1 B19 2 A18 3 D17 0 O 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 Variables: B1 1.54526 B2 1.5265 B3 1.20745 B4 1.34448 B5 0.97191 B6 1.11552 B7 1.96401 B8 1.51769 B9 1.3467 B10 1.34161 B11 1.34159 B12 1.3411 B13 1.34468 B14 1.10252 B15 1.10326 B16 1.10408 B17 1.10465 B18 1.10285 B19 1.11776 B20 1.41286 B21 0.94328 A1 110.84299 A2 125.65541 A3 113.43912 A4 102.33969 A5 110.24745 A6 111.08807 A7 112.85943 A8 121.3524 A9 121.03367 A10 119.99638 A11 119.56985 A12 118.33157 A13 119.84662 A14 120.00594 A15 120.28254 A16 119.7676 A17 118.88525 A18 109.93657 A19 108.11366 A20 107.86792 D1 -9.06551 D2 167.72341 D3 -177.03028 D4 120.20794 D5 -122.57891 D6 -173.85813 D7 -105.30649 D8 179.94671 D9 -0.04855 D10 -0.08823 D11 0.0859 D12 -179.95551 D13 179.79507 D14 -179.93298 D15 179.78096 D16 179.77907 D17 62.93005 D18 -51.72051 D19 80.20518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5453 estimate D2E/DX2 ! ! R2 R(1,9) 1.5177 estimate D2E/DX2 ! ! R3 R(1,20) 1.1178 estimate D2E/DX2 ! ! R4 R(1,21) 1.4129 estimate D2E/DX2 ! ! R5 R(2,3) 1.5265 estimate D2E/DX2 ! ! R6 R(2,7) 1.1155 estimate D2E/DX2 ! ! R7 R(2,8) 1.964 estimate D2E/DX2 ! ! R8 R(3,4) 1.2074 estimate D2E/DX2 ! ! R9 R(3,5) 1.3445 estimate D2E/DX2 ! ! R10 R(5,6) 0.9719 estimate D2E/DX2 ! ! R11 R(9,10) 1.3467 estimate D2E/DX2 ! ! R12 R(9,14) 1.3447 estimate D2E/DX2 ! ! R13 R(10,11) 1.3416 estimate D2E/DX2 ! ! R14 R(10,19) 1.1029 estimate D2E/DX2 ! ! R15 R(11,12) 1.3416 estimate D2E/DX2 ! ! R16 R(11,18) 1.1046 estimate D2E/DX2 ! ! R17 R(12,13) 1.3411 estimate D2E/DX2 ! ! R18 R(12,17) 1.1041 estimate D2E/DX2 ! ! R19 R(13,14) 1.3421 estimate D2E/DX2 ! ! R20 R(13,16) 1.1033 estimate D2E/DX2 ! ! R21 R(14,15) 1.1025 estimate D2E/DX2 ! ! R22 R(21,22) 0.9433 estimate D2E/DX2 ! ! A1 A(2,1,9) 112.8594 estimate D2E/DX2 ! ! A2 A(2,1,20) 109.9366 estimate D2E/DX2 ! ! A3 A(2,1,21) 108.1137 estimate D2E/DX2 ! ! A4 A(9,1,20) 109.9993 estimate D2E/DX2 ! ! A5 A(9,1,21) 110.1883 estimate D2E/DX2 ! ! A6 A(20,1,21) 105.4647 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.843 estimate D2E/DX2 ! ! A8 A(1,2,7) 110.2474 estimate D2E/DX2 ! ! A9 A(1,2,8) 111.0881 estimate D2E/DX2 ! ! A10 A(3,2,7) 108.5433 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.9683 estimate D2E/DX2 ! ! A12 A(7,2,8) 106.0092 estimate D2E/DX2 ! ! A13 A(2,3,4) 125.6554 estimate D2E/DX2 ! ! A14 A(2,3,5) 113.4391 estimate D2E/DX2 ! ! A15 A(4,3,5) 120.8273 estimate D2E/DX2 ! ! A16 A(3,5,6) 102.3397 estimate D2E/DX2 ! ! A17 A(1,9,10) 121.3524 estimate D2E/DX2 ! ! A18 A(1,9,14) 120.3159 estimate D2E/DX2 ! ! A19 A(10,9,14) 118.3316 estimate D2E/DX2 ! ! A20 A(9,10,11) 121.0337 estimate D2E/DX2 ! ! A21 A(9,10,19) 120.0809 estimate D2E/DX2 ! ! A22 A(11,10,19) 118.8853 estimate D2E/DX2 ! ! A23 A(10,11,12) 119.9964 estimate D2E/DX2 ! ! A24 A(10,11,18) 120.2359 estimate D2E/DX2 ! ! A25 A(12,11,18) 119.7676 estimate D2E/DX2 ! ! A26 A(11,12,13) 119.5699 estimate D2E/DX2 ! ! A27 A(11,12,17) 120.2825 estimate D2E/DX2 ! ! A28 A(13,12,17) 120.1474 estimate D2E/DX2 ! ! A29 A(12,13,14) 120.1234 estimate D2E/DX2 ! ! A30 A(12,13,16) 119.8706 estimate D2E/DX2 ! ! A31 A(14,13,16) 120.0059 estimate D2E/DX2 ! ! A32 A(9,14,13) 120.9448 estimate D2E/DX2 ! ! A33 A(9,14,15) 119.8466 estimate D2E/DX2 ! ! A34 A(13,14,15) 119.2086 estimate D2E/DX2 ! ! A35 A(1,21,22) 107.8679 estimate D2E/DX2 ! ! D1 D(9,1,2,3) -173.8581 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -53.6502 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 63.563 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 62.9301 estimate D2E/DX2 ! ! D5 D(20,1,2,7) -176.862 estimate D2E/DX2 ! ! D6 D(20,1,2,8) -59.6489 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -51.7205 estimate D2E/DX2 ! ! D8 D(21,1,2,7) 68.4874 estimate D2E/DX2 ! ! D9 D(21,1,2,8) -174.2994 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -105.3065 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 74.5516 estimate D2E/DX2 ! ! D12 D(20,1,9,10) 17.8705 estimate D2E/DX2 ! ! D13 D(20,1,9,14) -162.2714 estimate D2E/DX2 ! ! D14 D(21,1,9,10) 133.7293 estimate D2E/DX2 ! ! D15 D(21,1,9,14) -46.4126 estimate D2E/DX2 ! ! D16 D(2,1,21,22) 80.2052 estimate D2E/DX2 ! ! D17 D(9,1,21,22) -156.0317 estimate D2E/DX2 ! ! D18 D(20,1,21,22) -37.3586 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -9.0655 estimate D2E/DX2 ! ! D20 D(1,2,3,5) 167.7234 estimate D2E/DX2 ! ! D21 D(7,2,3,4) -130.2834 estimate D2E/DX2 ! ! D22 D(7,2,3,5) 46.5055 estimate D2E/DX2 ! ! D23 D(8,2,3,4) 114.1614 estimate D2E/DX2 ! ! D24 D(8,2,3,5) -69.0496 estimate D2E/DX2 ! ! D25 D(2,3,5,6) -177.0303 estimate D2E/DX2 ! ! D26 D(4,3,5,6) -0.0685 estimate D2E/DX2 ! ! D27 D(1,9,10,11) 179.9467 estimate D2E/DX2 ! ! D28 D(1,9,10,19) 0.1211 estimate D2E/DX2 ! ! D29 D(14,9,10,11) 0.0859 estimate D2E/DX2 ! ! D30 D(14,9,10,19) -179.7397 estimate D2E/DX2 ! ! D31 D(1,9,14,13) -179.8495 estimate D2E/DX2 ! ! D32 D(1,9,14,15) 0.1822 estimate D2E/DX2 ! ! D33 D(10,9,14,13) 0.0128 estimate D2E/DX2 ! ! D34 D(10,9,14,15) -179.9555 estimate D2E/DX2 ! ! D35 D(9,10,11,12) -0.0486 estimate D2E/DX2 ! ! D36 D(9,10,11,18) -179.9171 estimate D2E/DX2 ! ! D37 D(19,10,11,12) 179.7791 estimate D2E/DX2 ! ! D38 D(19,10,11,18) -0.0895 estimate D2E/DX2 ! ! D39 D(10,11,12,13) -0.0882 estimate D2E/DX2 ! ! D40 D(10,11,12,17) -179.933 estimate D2E/DX2 ! ! D41 D(18,11,12,13) 179.781 estimate D2E/DX2 ! ! D42 D(18,11,12,17) -0.0638 estimate D2E/DX2 ! ! D43 D(11,12,13,14) 0.1858 estimate D2E/DX2 ! ! D44 D(11,12,13,16) -179.7584 estimate D2E/DX2 ! ! D45 D(17,12,13,14) -179.9692 estimate D2E/DX2 ! ! D46 D(17,12,13,16) 0.0866 estimate D2E/DX2 ! ! D47 D(12,13,14,9) -0.149 estimate D2E/DX2 ! ! D48 D(12,13,14,15) 179.8195 estimate D2E/DX2 ! ! D49 D(16,13,14,9) 179.7951 estimate D2E/DX2 ! ! D50 D(16,13,14,15) -0.2365 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 117 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.545263 3 6 0 1.426607 0.000000 2.088406 4 8 0 2.429103 -0.154585 1.433395 5 8 0 1.497542 0.262288 3.405139 6 1 0 2.456365 0.270676 3.563895 7 1 0 -0.526579 0.904465 1.931316 8 35 0 -0.986718 -1.544141 2.251920 9 6 0 -1.390464 0.149626 -0.589580 10 6 0 -2.033836 -0.896811 -1.141529 11 6 0 -3.263380 -0.757546 -1.659932 12 6 0 -3.871338 0.438075 -1.632595 13 6 0 -3.242771 1.487749 -1.083373 14 6 0 -2.012037 1.341838 -0.568335 15 1 0 -1.508025 2.215554 -0.123201 16 1 0 -3.739720 2.472325 -1.054648 17 1 0 -4.883596 0.557777 -2.056860 18 1 0 -3.779585 -1.625177 -2.108261 19 1 0 -1.552686 -1.888747 -1.170479 20 1 0 0.478184 -0.935664 -0.381134 21 8 0 0.831888 1.054128 -0.439263 22 1 0 1.726197 0.759272 -0.384083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545263 0.000000 3 C 2.529159 1.526503 0.000000 4 O 2.824723 2.436586 1.207450 0.000000 5 O 3.729129 2.402200 1.344475 2.220217 0.000000 6 H 4.336859 3.190904 1.819543 2.172700 0.971913 7 H 2.196662 1.115517 2.158163 3.178926 2.584881 8 Br 2.903296 1.964013 2.869712 3.777391 3.280952 9 C 1.517690 2.552123 3.889715 4.332905 4.930624 10 C 2.498769 3.487063 4.817822 5.205665 5.872506 11 C 3.738836 4.636464 6.051437 6.506657 7.025766 12 C 4.224279 5.027718 6.488912 7.031863 7.364410 13 C 3.728627 4.431556 5.837522 6.418842 6.642218 14 C 2.484316 3.211872 4.547865 5.096070 5.410275 15 H 2.682908 3.156991 4.290915 4.851961 5.029699 16 H 4.605451 5.182416 6.533155 7.151601 7.225156 17 H 5.328349 6.093925 7.570535 8.134181 8.404741 18 H 4.622902 5.502245 6.881689 7.297518 7.861817 19 H 2.710760 3.654238 4.802487 5.063805 5.904839 20 H 1.117761 2.194341 2.805993 2.776451 4.100005 21 O 1.412861 2.396157 2.802496 2.742067 3.981147 22 H 1.924519 2.697893 2.603737 2.152309 3.828509 6 7 8 9 10 6 H 0.000000 7 H 3.459040 0.000000 8 Br 4.107270 2.512008 0.000000 9 C 5.662518 2.769656 3.332563 0.000000 10 C 6.608021 3.867660 3.609846 1.346701 0.000000 11 C 7.814160 4.811385 4.593964 2.340177 1.341609 12 C 8.189711 4.909827 5.228735 2.706625 2.323679 13 C 7.453759 4.099545 5.040467 2.337829 2.674142 14 C 6.179752 2.940432 4.163411 1.344684 2.310969 15 H 5.752705 2.627400 4.477529 2.121176 3.316668 16 H 8.035526 4.658159 5.885950 3.336199 3.777390 17 H 9.249343 5.916869 6.178131 3.810705 3.327881 18 H 8.640294 5.770556 5.178595 3.341289 2.124318 19 H 6.568859 4.298379 3.485956 2.125728 1.102850 20 H 4.575119 3.121385 3.073948 2.170979 2.624872 21 O 4.390672 2.736325 4.159423 2.404074 3.537190 22 H 4.044552 3.233752 4.428785 3.182370 4.177821 11 12 13 14 15 11 C 0.000000 12 C 1.341593 0.000000 13 C 2.318232 1.341103 0.000000 14 C 2.676725 2.325174 1.342110 0.000000 15 H 3.779171 3.320083 2.112101 1.102521 0.000000 16 H 3.320443 2.118848 1.103256 2.121176 2.431869 17 H 2.124319 1.104081 2.122459 3.328109 4.228681 18 H 1.104649 2.119360 3.320974 3.781372 4.883816 19 H 2.108471 3.317197 3.776863 3.318171 4.236044 20 H 3.958074 4.729869 4.495728 3.379832 3.733862 21 O 4.641489 4.891206 4.147981 2.861354 2.631349 22 H 5.368837 5.744071 5.070535 3.787840 3.556545 16 17 18 19 20 16 H 0.000000 17 H 2.445072 0.000000 18 H 4.230982 2.446788 0.000000 19 H 4.880111 4.226832 2.430634 0.000000 20 H 5.464314 5.812668 4.646180 2.378207 0.000000 21 O 4.825928 5.960683 5.588373 3.857640 2.021820 22 H 5.767189 6.821155 6.242758 4.287365 2.104841 21 22 21 O 0.000000 22 H 0.943278 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002818 0.965152 -0.568720 2 6 0 1.045279 0.254598 0.323596 3 6 0 2.445263 0.807056 0.068552 4 8 0 2.751546 1.565728 -0.819447 5 8 0 3.347855 0.421740 0.987504 6 1 0 4.148431 0.893671 0.702943 7 1 0 0.796309 0.402597 1.400856 8 35 0 1.025492 -1.686452 0.024798 9 6 0 -1.423467 0.557206 -0.248292 10 6 0 -2.113960 -0.269970 -1.056132 11 6 0 -3.374177 -0.627277 -0.766131 12 6 0 -3.965276 -0.159986 0.343875 13 6 0 -3.287805 0.662344 1.158346 14 6 0 -2.028057 1.017300 0.861193 15 1 0 -1.486163 1.696519 1.539841 16 1 0 -3.767698 1.046372 2.074534 17 1 0 -5.001796 -0.451842 0.587681 18 1 0 -3.927920 -1.307702 -1.437428 19 1 0 -1.644626 -0.667837 -1.971395 20 1 0 0.224457 0.766236 -1.646077 21 8 0 0.160115 2.359407 -0.402926 22 1 0 0.886960 2.634272 -0.937640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9791289 0.4109131 0.3272388 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1114.1191951053 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 3.18D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.73310382 A.U. after 15 cycles NFock= 15 Conv=0.73D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.91417 -61.87609 -56.39680 -56.39267 -56.39258 Alpha occ. eigenvalues -- -19.21687 -19.16742 -19.14793 -10.34884 -10.26920 Alpha occ. eigenvalues -- -10.26011 -10.18618 -10.18009 -10.17949 -10.17893 Alpha occ. eigenvalues -- -10.17846 -10.17810 -8.58691 -6.54118 -6.52759 Alpha occ. eigenvalues -- -6.52749 -2.65669 -2.65290 -2.65282 -2.64198 Alpha occ. eigenvalues -- -2.64197 -1.13688 -1.04688 -1.03207 -0.88322 Alpha occ. eigenvalues -- -0.83627 -0.77366 -0.75642 -0.72574 -0.67978 Alpha occ. eigenvalues -- -0.61400 -0.61074 -0.58085 -0.53722 -0.52435 Alpha occ. eigenvalues -- -0.51068 -0.50431 -0.47730 -0.46111 -0.44502 Alpha occ. eigenvalues -- -0.43781 -0.43057 -0.42002 -0.41324 -0.39820 Alpha occ. eigenvalues -- -0.37953 -0.35516 -0.34364 -0.34079 -0.32944 Alpha occ. eigenvalues -- -0.31280 -0.29567 -0.28309 -0.27152 -0.25720 Alpha occ. eigenvalues -- -0.25573 Alpha virt. eigenvalues -- -0.04583 0.00415 0.01034 0.02356 0.06764 Alpha virt. eigenvalues -- 0.08430 0.09656 0.11928 0.13319 0.14933 Alpha virt. eigenvalues -- 0.16201 0.17644 0.18082 0.19600 0.19937 Alpha virt. eigenvalues -- 0.22411 0.24395 0.25985 0.28649 0.29872 Alpha virt. eigenvalues -- 0.32940 0.33115 0.33907 0.36386 0.37278 Alpha virt. eigenvalues -- 0.42673 0.43952 0.44893 0.46551 0.47015 Alpha virt. eigenvalues -- 0.47354 0.48987 0.50332 0.53062 0.53558 Alpha virt. eigenvalues -- 0.55952 0.57187 0.59018 0.59130 0.59976 Alpha virt. eigenvalues -- 0.60585 0.62265 0.62693 0.62848 0.63267 Alpha virt. eigenvalues -- 0.64846 0.65417 0.66188 0.67851 0.70659 Alpha virt. eigenvalues -- 0.71932 0.75126 0.77024 0.78114 0.79558 Alpha virt. eigenvalues -- 0.81411 0.81768 0.82481 0.83493 0.84110 Alpha virt. eigenvalues -- 0.85220 0.86633 0.87212 0.89692 0.90172 Alpha virt. eigenvalues -- 0.92014 0.93317 0.94279 0.97033 0.98882 Alpha virt. eigenvalues -- 0.99865 1.01559 1.02011 1.04951 1.09375 Alpha virt. eigenvalues -- 1.10675 1.12509 1.14083 1.17349 1.17882 Alpha virt. eigenvalues -- 1.21128 1.21886 1.24158 1.27005 1.29381 Alpha virt. eigenvalues -- 1.34642 1.37887 1.39867 1.42723 1.45423 Alpha virt. eigenvalues -- 1.46524 1.50082 1.50863 1.52370 1.54315 Alpha virt. eigenvalues -- 1.54786 1.59592 1.60450 1.61837 1.66649 Alpha virt. eigenvalues -- 1.69367 1.70347 1.74994 1.76459 1.78055 Alpha virt. eigenvalues -- 1.79504 1.83137 1.84199 1.88868 1.89373 Alpha virt. eigenvalues -- 1.90633 1.92894 1.93981 1.97662 1.98880 Alpha virt. eigenvalues -- 1.99709 2.01027 2.06286 2.09268 2.13785 Alpha virt. eigenvalues -- 2.14435 2.16869 2.19024 2.21122 2.23352 Alpha virt. eigenvalues -- 2.25355 2.29807 2.35900 2.36755 2.36847 Alpha virt. eigenvalues -- 2.39403 2.42543 2.45146 2.46424 2.49187 Alpha virt. eigenvalues -- 2.57194 2.59064 2.62393 2.63155 2.66529 Alpha virt. eigenvalues -- 2.74052 2.76445 2.79320 2.82173 2.82704 Alpha virt. eigenvalues -- 2.83354 2.86708 2.90719 2.94096 3.01113 Alpha virt. eigenvalues -- 3.09877 3.14414 3.56524 3.82328 3.83627 Alpha virt. eigenvalues -- 4.11567 4.13184 4.13489 4.16529 4.21694 Alpha virt. eigenvalues -- 4.35185 4.39334 4.42917 4.61666 4.75661 Alpha virt. eigenvalues -- 8.64287 73.51898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031851 0.236168 -0.029188 0.008152 0.002308 -0.000295 2 C 0.236168 5.474605 0.267279 -0.078211 -0.087695 0.010746 3 C -0.029188 0.267279 4.368128 0.542131 0.299729 -0.010048 4 O 0.008152 -0.078211 0.542131 8.057870 -0.087871 0.013257 5 O 0.002308 -0.087695 0.299729 -0.087871 8.199121 0.220697 6 H -0.000295 0.010746 -0.010048 0.013257 0.220697 0.350386 7 H -0.033488 0.339564 -0.030198 0.001593 0.002154 -0.000443 8 Br -0.034280 0.221834 -0.031608 0.000049 0.000905 -0.000487 9 C 0.330238 -0.038012 0.004641 0.000639 -0.000018 0.000001 10 C -0.052082 -0.000773 -0.000092 -0.000007 0.000000 0.000000 11 C 0.008694 -0.000398 0.000001 0.000000 0.000000 0.000000 12 C 0.000561 0.000018 0.000000 0.000000 0.000000 0.000000 13 C 0.007702 0.000001 0.000002 0.000000 0.000000 0.000000 14 C -0.058039 -0.011490 0.000203 -0.000001 -0.000003 0.000000 15 H -0.012689 0.000116 -0.000107 0.000003 0.000001 0.000000 16 H -0.000235 -0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000225 0.000003 0.000000 0.000000 0.000000 0.000000 19 H -0.012146 0.000073 -0.000021 0.000001 0.000000 0.000000 20 H 0.371384 -0.058714 -0.003776 0.003396 0.000053 -0.000006 21 O 0.209647 -0.047602 0.006269 -0.014246 -0.000104 0.000038 22 H -0.019077 -0.002921 -0.000279 0.024794 0.000212 -0.000034 7 8 9 10 11 12 1 C -0.033488 -0.034280 0.330238 -0.052082 0.008694 0.000561 2 C 0.339564 0.221834 -0.038012 -0.000773 -0.000398 0.000018 3 C -0.030198 -0.031608 0.004641 -0.000092 0.000001 0.000000 4 O 0.001593 0.000049 0.000639 -0.000007 0.000000 0.000000 5 O 0.002154 0.000905 -0.000018 0.000000 0.000000 0.000000 6 H -0.000443 -0.000487 0.000001 0.000000 0.000000 0.000000 7 H 0.530110 -0.033587 -0.005017 0.000425 -0.000013 0.000001 8 Br -0.033587 34.958507 -0.004535 0.002646 -0.000314 0.000043 9 C -0.005017 -0.004535 4.649395 0.562582 -0.012961 -0.042310 10 C 0.000425 0.002646 0.562582 4.959431 0.530043 -0.038216 11 C -0.000013 -0.000314 -0.012961 0.530043 4.843477 0.575072 12 C 0.000001 0.000043 -0.042310 -0.038216 0.575072 4.812164 13 C -0.000116 -0.000056 -0.013649 -0.060794 -0.025466 0.572407 14 C 0.004974 0.000552 0.545484 -0.049103 -0.060272 -0.037168 15 H 0.003157 0.000069 -0.047679 0.007411 0.000634 0.005642 16 H 0.000005 0.000000 0.003954 0.001400 0.005391 -0.045048 17 H 0.000000 0.000000 0.001143 0.005582 -0.044714 0.355710 18 H 0.000000 -0.000018 0.003991 -0.038880 0.353447 -0.045012 19 H 0.000032 0.002043 -0.046231 0.351867 -0.047852 0.005774 20 H 0.005196 0.004221 -0.047109 -0.004578 0.000232 -0.000002 21 O 0.001685 0.002962 -0.043225 0.000600 -0.000109 0.000003 22 H -0.000364 -0.000097 0.006543 -0.000129 0.000005 0.000000 13 14 15 16 17 18 1 C 0.007702 -0.058039 -0.012689 -0.000235 0.000013 -0.000225 2 C 0.000001 -0.011490 0.000116 -0.000001 0.000000 0.000003 3 C 0.000002 0.000203 -0.000107 0.000000 0.000000 0.000000 4 O 0.000000 -0.000001 0.000003 0.000000 0.000000 0.000000 5 O 0.000000 -0.000003 0.000001 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.000116 0.004974 0.003157 0.000005 0.000000 0.000000 8 Br -0.000056 0.000552 0.000069 0.000000 0.000000 -0.000018 9 C -0.013649 0.545484 -0.047679 0.003954 0.001143 0.003991 10 C -0.060794 -0.049103 0.007411 0.001400 0.005582 -0.038880 11 C -0.025466 -0.060272 0.000634 0.005391 -0.044714 0.353447 12 C 0.572407 -0.037168 0.005642 -0.045048 0.355710 -0.045012 13 C 4.840070 0.533905 -0.046400 0.354762 -0.044893 0.005391 14 C 0.533905 4.970163 0.353585 -0.040874 0.005494 0.001309 15 H -0.046400 0.353585 0.601977 -0.007113 -0.000227 0.000026 16 H 0.354762 -0.040874 -0.007113 0.609539 -0.007318 -0.000245 17 H -0.044893 0.005494 -0.000227 -0.007318 0.612024 -0.007309 18 H 0.005391 0.001309 0.000026 -0.000245 -0.007309 0.608913 19 H 0.000640 0.007589 -0.000213 0.000027 -0.000233 -0.007383 20 H -0.000136 0.007169 0.000323 0.000003 0.000000 -0.000012 21 O 0.000230 0.000950 0.006571 0.000001 0.000000 0.000001 22 H 0.000004 -0.000182 -0.000243 0.000000 0.000000 0.000000 19 20 21 22 1 C -0.012146 0.371384 0.209647 -0.019077 2 C 0.000073 -0.058714 -0.047602 -0.002921 3 C -0.000021 -0.003776 0.006269 -0.000279 4 O 0.000001 0.003396 -0.014246 0.024794 5 O 0.000000 0.000053 -0.000104 0.000212 6 H 0.000000 -0.000006 0.000038 -0.000034 7 H 0.000032 0.005196 0.001685 -0.000364 8 Br 0.002043 0.004221 0.002962 -0.000097 9 C -0.046231 -0.047109 -0.043225 0.006543 10 C 0.351867 -0.004578 0.000600 -0.000129 11 C -0.047852 0.000232 -0.000109 0.000005 12 C 0.005774 -0.000002 0.000003 0.000000 13 C 0.000640 -0.000136 0.000230 0.000004 14 C 0.007589 0.007169 0.000950 -0.000182 15 H -0.000213 0.000323 0.006571 -0.000243 16 H 0.000027 0.000003 0.000001 0.000000 17 H -0.000233 0.000000 0.000000 0.000000 18 H -0.007383 -0.000012 0.000001 0.000000 19 H 0.612010 0.007427 0.000086 -0.000027 20 H 0.007427 0.616030 -0.036914 -0.008862 21 O 0.000086 -0.036914 8.311599 0.236249 22 H -0.000027 -0.008862 0.236249 0.342990 Mulliken charges: 1 1 C 0.045028 2 C -0.224591 3 C 0.616933 4 O -0.471548 5 O -0.549489 6 H 0.416188 7 H 0.214330 8 Br -0.088849 9 C 0.192135 10 C -0.177334 11 C -0.124897 12 C -0.119640 13 C -0.123604 14 C -0.174247 15 H 0.135156 16 H 0.125752 17 H 0.124729 18 H 0.126003 19 H 0.126538 20 H 0.144676 21 O -0.634690 22 H 0.421419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.189704 2 C -0.010261 3 C 0.616933 4 O -0.471548 5 O -0.133301 8 Br -0.088849 9 C 0.192135 10 C -0.050796 11 C 0.001106 12 C 0.005089 13 C 0.002149 14 C -0.039090 21 O -0.213271 Electronic spatial extent (au): = 3265.8341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5612 Y= 0.0110 Z= 0.4153 Tot= 0.6983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.6768 YY= -90.1818 ZZ= -84.2768 XY= 5.2701 XZ= 1.1619 YZ= 3.6193 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7017 YY= -6.8033 ZZ= -0.8984 XY= 5.2701 XZ= 1.1619 YZ= 3.6193 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 81.8943 YYY= -47.7789 ZZZ= -1.3141 XYY= 26.1123 XXY= -9.1059 XXZ= 17.3827 XZZ= 10.5582 YZZ= -8.0813 YYZ= -1.8785 XYZ= -0.3522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2408.6081 YYYY= -814.5545 ZZZZ= -349.0092 XXXY= 69.2299 XXXZ= 27.2466 YYYX= -14.1141 YYYZ= -13.6379 ZZZX= -1.6303 ZZZY= -1.4841 XXYY= -612.5394 XXZZ= -528.6710 YYZZ= -188.5272 XXYZ= 50.6072 YYXZ= 6.5288 ZZXY= -10.6439 N-N= 1.114119195105D+03 E-N=-9.701444023060D+03 KE= 3.125637227759D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013321195 -0.017590726 -0.009942136 2 6 -0.000156175 0.015589840 -0.000193722 3 6 -0.011482183 0.003225801 0.007922173 4 8 0.008474893 -0.005620992 -0.011942825 5 8 -0.005477342 -0.000926221 -0.002179419 6 1 0.004396641 0.000527409 0.007689216 7 1 0.006545039 -0.012226717 -0.004668899 8 35 0.000677128 -0.002879644 0.002566315 9 6 0.051762623 -0.007129566 0.021272225 10 6 0.032331864 -0.062839261 -0.001355086 11 6 -0.033508935 -0.053833428 -0.028259419 12 6 -0.065064353 0.007020166 -0.027315990 13 6 -0.030298499 0.062119071 0.002090863 14 6 0.030746394 0.057130045 0.029424007 15 1 -0.002701022 -0.007444295 -0.004378430 16 1 0.004941861 -0.008145836 -0.000095607 17 1 0.009151857 -0.001205292 0.003724626 18 1 0.005888784 0.007605978 0.004319643 19 1 -0.002396846 0.008550308 0.000894178 20 1 -0.012574265 0.003068096 0.010580032 21 8 -0.030513322 0.024792683 -0.005857848 22 1 0.025934663 -0.009787418 0.005706104 ------------------------------------------------------------------- Cartesian Forces: Max 0.065064353 RMS 0.022234917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061947564 RMS 0.015064162 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00415 0.00532 0.00887 0.01522 Eigenvalues --- 0.01876 0.02426 0.02812 0.02828 0.02837 Eigenvalues --- 0.02850 0.02860 0.02861 0.02863 0.02865 Eigenvalues --- 0.04623 0.04953 0.05342 0.05522 0.08261 Eigenvalues --- 0.10047 0.15450 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17705 Eigenvalues --- 0.17762 0.19934 0.22000 0.22000 0.23296 Eigenvalues --- 0.23477 0.24978 0.25000 0.25000 0.28058 Eigenvalues --- 0.29749 0.30590 0.31792 0.32023 0.33173 Eigenvalues --- 0.33235 0.33325 0.33369 0.33405 0.43554 Eigenvalues --- 0.49975 0.50214 0.52988 0.56075 0.56214 Eigenvalues --- 0.56491 0.56785 0.56891 0.59231 1.01167 RFO step: Lambda=-4.42845069D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05473283 RMS(Int)= 0.00126303 Iteration 2 RMS(Cart)= 0.00170642 RMS(Int)= 0.00013339 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00013338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92012 -0.00083 0.00000 -0.00255 -0.00255 2.91758 R2 2.86802 -0.00072 0.00000 -0.00205 -0.00205 2.86597 R3 2.11226 -0.01155 0.00000 -0.03190 -0.03190 2.08036 R4 2.66992 0.00854 0.00000 0.01781 0.01781 2.68773 R5 2.88467 -0.00328 0.00000 -0.00960 -0.00960 2.87507 R6 2.10802 -0.01462 0.00000 -0.04010 -0.04010 2.06792 R7 3.71145 0.00284 0.00000 0.01430 0.01430 3.72575 R8 2.28175 0.01424 0.00000 0.01348 0.01348 2.29523 R9 2.54069 0.00525 0.00000 0.00866 0.00866 2.54935 R10 1.83665 0.00560 0.00000 0.00976 0.00976 1.84641 R11 2.54490 0.05693 0.00000 0.09431 0.09430 2.63920 R12 2.54108 0.06055 0.00000 0.09969 0.09969 2.64077 R13 2.53527 0.05992 0.00000 0.09769 0.09769 2.63296 R14 2.08408 -0.00876 0.00000 -0.02317 -0.02317 2.06091 R15 2.53524 0.06118 0.00000 0.10007 0.10007 2.63532 R16 2.08748 -0.01048 0.00000 -0.02787 -0.02787 2.05962 R17 2.53432 0.06195 0.00000 0.10123 0.10124 2.63556 R18 2.08641 -0.00995 0.00000 -0.02642 -0.02642 2.05999 R19 2.53622 0.05888 0.00000 0.09635 0.09636 2.63258 R20 2.08485 -0.00950 0.00000 -0.02516 -0.02516 2.05969 R21 2.08346 -0.00890 0.00000 -0.02353 -0.02353 2.05993 R22 1.78254 0.02798 0.00000 0.04396 0.04396 1.82649 A1 1.96977 0.00336 0.00000 -0.00061 -0.00099 1.96878 A2 1.91876 -0.00536 0.00000 -0.03400 -0.03419 1.88457 A3 1.88694 -0.00104 0.00000 -0.00715 -0.00730 1.87964 A4 1.91985 -0.00050 0.00000 -0.00549 -0.00577 1.91408 A5 1.92315 -0.00488 0.00000 -0.02517 -0.02524 1.89791 A6 1.84071 0.00873 0.00000 0.07741 0.07769 1.91839 A7 1.93458 0.00651 0.00000 0.02302 0.02296 1.95753 A8 1.92418 -0.00195 0.00000 -0.00027 -0.00047 1.92371 A9 1.93885 0.00121 0.00000 0.00351 0.00369 1.94254 A10 1.89444 -0.00017 0.00000 0.00654 0.00634 1.90078 A11 1.91931 -0.00692 0.00000 -0.03410 -0.03407 1.88524 A12 1.85021 0.00096 0.00000 0.00010 0.00007 1.85028 A13 2.19310 -0.00344 0.00000 -0.01106 -0.01143 2.18167 A14 1.97989 -0.00604 0.00000 -0.01985 -0.02022 1.95966 A15 2.10884 0.00960 0.00000 0.03338 0.03301 2.14184 A16 1.78616 0.01253 0.00000 0.06132 0.06132 1.84748 A17 2.11800 -0.00222 0.00000 -0.00708 -0.00707 2.11093 A18 2.09991 -0.00148 0.00000 -0.00458 -0.00457 2.09533 A19 2.06528 0.00370 0.00000 0.01167 0.01165 2.07692 A20 2.11244 -0.00183 0.00000 -0.00763 -0.00765 2.10479 A21 2.09581 -0.00086 0.00000 -0.00487 -0.00486 2.09095 A22 2.07494 0.00269 0.00000 0.01250 0.01251 2.08745 A23 2.09433 0.00019 0.00000 0.00127 0.00127 2.09560 A24 2.09851 -0.00130 0.00000 -0.00654 -0.00654 2.09197 A25 2.09034 0.00111 0.00000 0.00527 0.00527 2.09561 A26 2.08689 0.00014 0.00000 0.00200 0.00202 2.08891 A27 2.09933 -0.00022 0.00000 -0.00174 -0.00175 2.09757 A28 2.09697 0.00008 0.00000 -0.00025 -0.00026 2.09671 A29 2.09655 -0.00056 0.00000 -0.00098 -0.00095 2.09559 A30 2.09214 0.00104 0.00000 0.00421 0.00420 2.09633 A31 2.09450 -0.00048 0.00000 -0.00323 -0.00324 2.09126 A32 2.11089 -0.00165 0.00000 -0.00632 -0.00633 2.10456 A33 2.09172 -0.00037 0.00000 -0.00267 -0.00268 2.08904 A34 2.08058 0.00201 0.00000 0.00899 0.00897 2.08956 A35 1.88265 -0.00448 0.00000 -0.02195 -0.02195 1.86070 D1 -3.03440 -0.00189 0.00000 -0.02877 -0.02867 -3.06307 D2 -0.93637 0.00084 0.00000 -0.00584 -0.00571 -0.94208 D3 1.10938 0.00155 0.00000 -0.00373 -0.00365 1.10574 D4 1.09834 0.00035 0.00000 0.00399 0.00380 1.10214 D5 -3.08682 0.00308 0.00000 0.02692 0.02677 -3.06006 D6 -1.04107 0.00379 0.00000 0.02903 0.02883 -1.01224 D7 -0.90269 -0.00662 0.00000 -0.06605 -0.06598 -0.96868 D8 1.19533 -0.00389 0.00000 -0.04312 -0.04302 1.15231 D9 -3.04210 -0.00318 0.00000 -0.04101 -0.04096 -3.08306 D10 -1.83794 0.00116 0.00000 0.01449 0.01457 -1.82337 D11 1.30117 0.00126 0.00000 0.01608 0.01614 1.31731 D12 0.31190 -0.00378 0.00000 -0.03412 -0.03412 0.27778 D13 -2.83217 -0.00367 0.00000 -0.03254 -0.03255 -2.86472 D14 2.33402 0.00369 0.00000 0.04200 0.04194 2.37596 D15 -0.81005 0.00379 0.00000 0.04359 0.04352 -0.76654 D16 1.39984 -0.00279 0.00000 -0.02624 -0.02623 1.37361 D17 -2.72327 -0.00243 0.00000 -0.04781 -0.04763 -2.77090 D18 -0.65203 -0.00057 0.00000 -0.02316 -0.02335 -0.67538 D19 -0.15822 -0.00168 0.00000 -0.02638 -0.02607 -0.18429 D20 2.92733 0.00115 0.00000 0.02534 0.02531 2.95264 D21 -2.27388 -0.00321 0.00000 -0.04462 -0.04450 -2.31837 D22 0.81167 -0.00038 0.00000 0.00709 0.00688 0.81856 D23 1.99249 -0.00049 0.00000 -0.02982 -0.02974 1.96275 D24 -1.20514 0.00234 0.00000 0.02190 0.02164 -1.18351 D25 -3.08976 -0.00191 0.00000 -0.03527 -0.03578 -3.12555 D26 -0.00120 0.00033 0.00000 0.01218 0.01270 0.01151 D27 3.14066 -0.00011 0.00000 -0.00141 -0.00142 3.13925 D28 0.00211 -0.00006 0.00000 -0.00062 -0.00062 0.00149 D29 0.00150 -0.00020 0.00000 -0.00294 -0.00295 -0.00145 D30 -3.13705 -0.00015 0.00000 -0.00215 -0.00216 -3.13921 D31 -3.13897 -0.00004 0.00000 -0.00066 -0.00066 -3.13962 D32 0.00318 0.00059 0.00000 0.00804 0.00802 0.01120 D33 0.00022 0.00005 0.00000 0.00085 0.00086 0.00108 D34 -3.14082 0.00069 0.00000 0.00955 0.00953 -3.13128 D35 -0.00085 0.00015 0.00000 0.00213 0.00213 0.00128 D36 -3.14015 -0.00002 0.00000 -0.00031 -0.00030 -3.14045 D37 3.13774 0.00009 0.00000 0.00132 0.00131 3.13904 D38 -0.00156 -0.00008 0.00000 -0.00112 -0.00112 -0.00268 D39 -0.00154 0.00006 0.00000 0.00083 0.00082 -0.00072 D40 -3.14042 -0.00018 0.00000 -0.00248 -0.00249 3.14027 D41 3.13777 0.00023 0.00000 0.00324 0.00324 3.14101 D42 -0.00111 -0.00001 0.00000 -0.00007 -0.00007 -0.00119 D43 0.00324 -0.00021 0.00000 -0.00289 -0.00289 0.00035 D44 -3.13738 -0.00034 0.00000 -0.00468 -0.00470 3.14111 D45 -3.14106 0.00003 0.00000 0.00042 0.00042 -3.14064 D46 0.00151 -0.00010 0.00000 -0.00138 -0.00139 0.00013 D47 -0.00260 0.00015 0.00000 0.00205 0.00206 -0.00054 D48 3.13844 -0.00048 0.00000 -0.00660 -0.00662 3.13182 D49 3.13802 0.00028 0.00000 0.00386 0.00386 -3.14131 D50 -0.00413 -0.00035 0.00000 -0.00479 -0.00482 -0.00894 Item Value Threshold Converged? Maximum Force 0.061948 0.000450 NO RMS Force 0.015064 0.000300 NO Maximum Displacement 0.214296 0.001800 NO RMS Displacement 0.054775 0.001200 NO Predicted change in Energy=-2.456137D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032981 0.015014 -0.014859 2 6 0 0.044567 0.017589 1.529011 3 6 0 1.457539 -0.013003 2.092307 4 8 0 2.462464 -0.219056 1.442010 5 8 0 1.484007 0.223377 3.420231 6 1 0 2.426294 0.197034 3.677296 7 1 0 -0.469751 0.905333 1.909631 8 35 0 -0.935038 -1.531691 2.255125 9 6 0 -1.362353 0.154883 -0.592414 10 6 0 -2.026605 -0.944908 -1.139888 11 6 0 -3.309548 -0.808676 -1.665997 12 6 0 -3.942569 0.433833 -1.651064 13 6 0 -3.285699 1.537165 -1.106723 14 6 0 -2.003157 1.396685 -0.581290 15 1 0 -1.491363 2.264704 -0.165529 16 1 0 -3.773780 2.511604 -1.091871 17 1 0 -4.945817 0.542770 -2.063302 18 1 0 -3.817298 -1.675193 -2.089348 19 1 0 -1.539646 -1.920649 -1.153331 20 1 0 0.482374 -0.930132 -0.356451 21 8 0 0.821963 1.113523 -0.454943 22 1 0 1.745587 0.840896 -0.372536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543916 0.000000 3 C 2.543678 1.521423 0.000000 4 O 2.842471 2.431007 1.214585 0.000000 5 O 3.734801 2.385592 1.349059 2.250885 0.000000 6 H 4.403759 3.212468 1.869437 2.273971 0.977078 7 H 2.179236 1.094296 2.142699 3.175028 2.562059 8 Br 2.912419 1.971582 2.838546 3.731914 3.207726 9 C 1.516604 2.549257 3.897139 4.348325 4.920139 10 C 2.535554 3.512717 4.843015 5.229226 5.872306 11 C 3.818013 4.705409 6.122341 6.582057 7.064915 12 C 4.319441 5.116970 6.585867 7.142675 7.430346 13 C 3.810872 4.510751 5.927489 6.528532 6.705926 14 C 2.525018 3.247837 4.594753 5.161989 5.435911 15 H 2.721659 3.206254 4.356810 4.938217 5.086994 16 H 4.678070 5.260124 6.624147 7.264144 7.296531 17 H 5.409535 6.171261 7.653818 8.231052 8.456582 18 H 4.688811 5.556260 6.933470 7.350254 7.878062 19 H 2.741543 3.668985 4.812108 5.064394 5.887002 20 H 1.100881 2.155184 2.790786 2.767823 4.073964 21 O 1.422283 2.396141 2.856834 2.839972 4.030836 22 H 1.934693 2.680893 2.624418 2.220358 3.851602 6 7 8 9 10 6 H 0.000000 7 H 3.466036 0.000000 8 Br 4.038515 2.504984 0.000000 9 C 5.708418 2.760460 3.337006 0.000000 10 C 6.658649 3.891883 3.614132 1.396603 0.000000 11 C 7.903298 4.877232 4.640717 2.423344 1.393303 12 C 8.307220 4.996131 5.307245 2.802868 2.415190 13 C 7.570314 4.174586 5.123037 2.423733 2.783362 14 C 6.260571 2.966049 4.214441 1.397435 2.407413 15 H 5.864349 2.682884 4.536703 2.156437 3.396686 16 H 8.157395 4.744020 5.967334 3.408603 3.873293 17 H 9.349974 5.995900 6.248084 3.892966 3.404068 18 H 8.702979 5.818678 5.215598 3.408335 2.154384 19 H 6.599107 4.302625 3.483449 2.157288 1.090587 20 H 4.617406 3.067671 3.031709 2.153126 2.628492 21 O 4.526504 2.702421 4.174767 2.389377 3.580591 22 H 4.156809 3.181220 4.440667 3.190337 4.243508 11 12 13 14 15 11 C 0.000000 12 C 1.394549 0.000000 13 C 2.411706 1.394677 0.000000 14 C 2.783318 2.415123 1.393101 0.000000 15 H 3.873354 3.401076 2.152860 1.090068 0.000000 16 H 3.401381 2.158314 1.089943 2.153797 2.475580 17 H 2.159082 1.090099 2.158670 3.403642 4.301146 18 H 1.089902 2.157725 3.401087 3.873213 4.963249 19 H 2.152177 3.400788 3.873932 3.398054 4.300612 20 H 4.013519 4.807966 4.566053 3.412110 3.760195 21 O 4.714964 4.959178 4.180571 2.842085 2.600087 22 H 5.472524 5.844266 5.132023 3.795466 3.542305 16 17 18 19 20 16 H 0.000000 17 H 2.488706 0.000000 18 H 4.304198 2.488693 0.000000 19 H 4.963869 4.300986 2.474687 0.000000 20 H 5.522792 5.877758 4.695234 2.388452 0.000000 21 O 4.845736 6.014970 5.654286 3.907830 2.074017 22 H 5.811378 6.908145 6.342226 4.362170 2.175432 21 22 21 O 0.000000 22 H 0.966539 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007213 0.983119 -0.585986 2 6 0 1.052651 0.294817 0.317880 3 6 0 2.461144 0.809391 0.060803 4 8 0 2.783897 1.521332 -0.868815 5 8 0 3.337791 0.389471 0.996280 6 1 0 4.198283 0.782003 0.751016 7 1 0 0.804197 0.453023 1.371789 8 35 0 1.058137 -1.658146 0.047621 9 6 0 -1.414179 0.560851 -0.267516 10 6 0 -2.101919 -0.328518 -1.096092 11 6 0 -3.406637 -0.713688 -0.795017 12 6 0 -4.039294 -0.210090 0.341161 13 6 0 -3.359541 0.679026 1.173346 14 6 0 -2.054941 1.061324 0.869048 15 1 0 -1.532166 1.763663 1.518413 16 1 0 -3.847520 1.077235 2.062886 17 1 0 -5.060481 -0.509245 0.577804 18 1 0 -3.931798 -1.409296 -1.449404 19 1 0 -1.613614 -0.728893 -1.985270 20 1 0 0.243240 0.731077 -1.631312 21 8 0 0.122071 2.386905 -0.388291 22 1 0 0.887983 2.676497 -0.901822 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9775362 0.4013131 0.3225049 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1104.6965452173 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.59D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005443 0.001763 -0.003062 Ang= 0.74 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75570610 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002301793 -0.004554477 -0.002882379 2 6 0.001153974 0.007526564 -0.001016962 3 6 -0.000235118 -0.002569230 0.003401176 4 8 -0.000963905 0.000527230 -0.001519813 5 8 0.000777272 0.000727282 -0.003870271 6 1 -0.000867286 -0.000524190 0.000895084 7 1 -0.000126502 -0.002313929 -0.000022020 8 35 -0.000225213 -0.002273570 0.001020504 9 6 0.001949554 -0.000514961 0.001423166 10 6 0.002075987 -0.004323219 0.000014047 11 6 -0.002786891 -0.001925922 -0.001431225 12 6 -0.003375661 -0.000163920 -0.001376051 13 6 -0.001408393 0.002684194 0.000005743 14 6 0.001008548 0.004984817 0.002326855 15 1 -0.000404743 -0.002155532 -0.001579949 16 1 0.001078378 -0.001837368 -0.000096710 17 1 0.002040460 -0.000306083 0.000788268 18 1 0.001229252 0.001621408 0.000752778 19 1 -0.000545189 0.002331529 0.000234206 20 1 -0.002393085 0.000728948 0.001423116 21 8 -0.004965549 0.003586854 -0.001723682 22 1 0.004682318 -0.001256426 0.003234118 ------------------------------------------------------------------- Cartesian Forces: Max 0.007526564 RMS 0.002306265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005104653 RMS 0.001238466 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.26D-02 DEPred=-2.46D-02 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 5.0454D-01 9.9272D-01 Trust test= 9.20D-01 RLast= 3.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00416 0.00532 0.00909 0.01521 Eigenvalues --- 0.01885 0.02426 0.02812 0.02828 0.02837 Eigenvalues --- 0.02850 0.02860 0.02861 0.02863 0.02865 Eigenvalues --- 0.04770 0.04881 0.05513 0.05616 0.07983 Eigenvalues --- 0.10324 0.15425 0.15975 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.17663 Eigenvalues --- 0.17841 0.19726 0.22000 0.22001 0.23366 Eigenvalues --- 0.23493 0.24931 0.25000 0.25033 0.28052 Eigenvalues --- 0.29726 0.30582 0.31731 0.31999 0.33008 Eigenvalues --- 0.33203 0.33286 0.33349 0.33392 0.43531 Eigenvalues --- 0.50411 0.50542 0.52991 0.55750 0.56106 Eigenvalues --- 0.56684 0.56867 0.58025 0.59962 1.01189 RFO step: Lambda=-1.45340058D-03 EMin= 2.30945271D-03 Quartic linear search produced a step of 0.06883. Iteration 1 RMS(Cart)= 0.05600922 RMS(Int)= 0.00130711 Iteration 2 RMS(Cart)= 0.00161494 RMS(Int)= 0.00008985 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00008983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91758 -0.00113 -0.00018 -0.00416 -0.00433 2.91325 R2 2.86597 -0.00115 -0.00014 -0.00390 -0.00405 2.86192 R3 2.08036 -0.00204 -0.00220 -0.00523 -0.00743 2.07294 R4 2.68773 0.00117 0.00123 0.00197 0.00320 2.69093 R5 2.87507 -0.00156 -0.00066 -0.00509 -0.00575 2.86933 R6 2.06792 -0.00183 -0.00276 -0.00405 -0.00681 2.06111 R7 3.72575 0.00227 0.00098 0.01486 0.01584 3.74159 R8 2.29523 -0.00007 0.00093 -0.00076 0.00017 2.29541 R9 2.54935 -0.00290 0.00060 -0.00594 -0.00534 2.54401 R10 1.84641 -0.00058 0.00067 -0.00167 -0.00099 1.84542 R11 2.63920 0.00134 0.00649 -0.00215 0.00434 2.64353 R12 2.64077 0.00229 0.00686 -0.00061 0.00625 2.64702 R13 2.63296 0.00205 0.00672 -0.00111 0.00561 2.63857 R14 2.06091 -0.00233 -0.00160 -0.00627 -0.00787 2.05304 R15 2.63532 0.00105 0.00689 -0.00316 0.00372 2.63904 R16 2.05962 -0.00215 -0.00192 -0.00551 -0.00743 2.05219 R17 2.63556 0.00188 0.00697 -0.00164 0.00533 2.64089 R18 2.05999 -0.00221 -0.00182 -0.00573 -0.00755 2.05244 R19 2.63258 0.00144 0.00663 -0.00214 0.00449 2.63707 R20 2.05969 -0.00213 -0.00173 -0.00552 -0.00725 2.05244 R21 2.05993 -0.00251 -0.00162 -0.00681 -0.00843 2.05150 R22 1.82649 0.00510 0.00303 0.00696 0.00999 1.83648 A1 1.96878 0.00080 -0.00007 -0.00179 -0.00191 1.96687 A2 1.88457 -0.00072 -0.00235 -0.00960 -0.01190 1.87267 A3 1.87964 -0.00226 -0.00050 -0.01584 -0.01634 1.86331 A4 1.91408 -0.00027 -0.00040 0.00160 0.00105 1.91513 A5 1.89791 0.00075 -0.00174 0.00497 0.00312 1.90102 A6 1.91839 0.00171 0.00535 0.02120 0.02648 1.94487 A7 1.95753 -0.00301 0.00158 -0.01883 -0.01742 1.94011 A8 1.92371 0.00136 -0.00003 0.01823 0.01823 1.94194 A9 1.94254 0.00104 0.00025 -0.00401 -0.00411 1.93843 A10 1.90078 0.00167 0.00044 0.01819 0.01871 1.91949 A11 1.88524 -0.00045 -0.00235 -0.01380 -0.01638 1.86886 A12 1.85028 -0.00047 0.00000 0.00130 0.00139 1.85167 A13 2.18167 -0.00200 -0.00079 -0.00797 -0.00910 2.17257 A14 1.95966 0.00000 -0.00139 0.00097 -0.00078 1.95888 A15 2.14184 0.00200 0.00227 0.00679 0.00871 2.15055 A16 1.84748 0.00178 0.00422 0.00874 0.01296 1.86044 A17 2.11093 -0.00060 -0.00049 -0.00235 -0.00284 2.10809 A18 2.09533 0.00006 -0.00031 0.00034 0.00002 2.09536 A19 2.07692 0.00053 0.00080 0.00201 0.00282 2.07974 A20 2.10479 -0.00032 -0.00053 -0.00102 -0.00154 2.10324 A21 2.09095 -0.00045 -0.00033 -0.00306 -0.00339 2.08756 A22 2.08745 0.00076 0.00086 0.00406 0.00493 2.09237 A23 2.09560 0.00005 0.00009 0.00000 0.00009 2.09569 A24 2.09197 -0.00024 -0.00045 -0.00115 -0.00160 2.09037 A25 2.09561 0.00019 0.00036 0.00114 0.00151 2.09712 A26 2.08891 0.00012 0.00014 0.00024 0.00037 2.08928 A27 2.09757 -0.00016 -0.00012 -0.00071 -0.00084 2.09674 A28 2.09671 0.00003 -0.00002 0.00047 0.00045 2.09715 A29 2.09559 0.00027 -0.00007 0.00133 0.00128 2.09687 A30 2.09633 -0.00003 0.00029 -0.00019 0.00009 2.09643 A31 2.09126 -0.00023 -0.00022 -0.00115 -0.00138 2.08988 A32 2.10456 -0.00066 -0.00044 -0.00257 -0.00302 2.10153 A33 2.08904 -0.00026 -0.00018 -0.00239 -0.00261 2.08643 A34 2.08956 0.00092 0.00062 0.00484 0.00542 2.09497 A35 1.86070 -0.00159 -0.00151 -0.00942 -0.01093 1.84977 D1 -3.06307 -0.00099 -0.00197 0.00475 0.00282 -3.06025 D2 -0.94208 0.00005 -0.00039 0.02797 0.02756 -0.91452 D3 1.10574 0.00096 -0.00025 0.03858 0.03829 1.14402 D4 1.10214 -0.00067 0.00026 0.01049 0.01081 1.11294 D5 -3.06006 0.00037 0.00184 0.03371 0.03555 -3.02451 D6 -1.01224 0.00128 0.00198 0.04432 0.04628 -0.96597 D7 -0.96868 -0.00108 -0.00454 -0.00076 -0.00525 -0.97393 D8 1.15231 -0.00004 -0.00296 0.02246 0.01949 1.17180 D9 -3.08306 0.00088 -0.00282 0.03307 0.03022 -3.05284 D10 -1.82337 -0.00004 0.00100 0.05834 0.05933 -1.76404 D11 1.31731 -0.00003 0.00111 0.05849 0.05959 1.37690 D12 0.27778 -0.00060 -0.00235 0.04608 0.04374 0.32151 D13 -2.86472 -0.00060 -0.00224 0.04624 0.04400 -2.82073 D14 2.37596 0.00178 0.00289 0.07595 0.07885 2.45481 D15 -0.76654 0.00179 0.00300 0.07610 0.07911 -0.68743 D16 1.37361 -0.00198 -0.00181 -0.09861 -0.10051 1.27310 D17 -2.77090 -0.00193 -0.00328 -0.10742 -0.11078 -2.88168 D18 -0.67538 -0.00077 -0.00161 -0.08965 -0.09108 -0.76646 D19 -0.18429 0.00077 -0.00179 0.02519 0.02322 -0.16107 D20 2.95264 0.00030 0.00174 -0.02476 -0.02307 2.92957 D21 -2.31837 -0.00013 -0.00306 0.00187 -0.00129 -2.31966 D22 0.81856 -0.00060 0.00047 -0.04808 -0.04758 0.77097 D23 1.96275 -0.00020 -0.00205 -0.00177 -0.00373 1.95902 D24 -1.18351 -0.00067 0.00149 -0.05172 -0.05002 -1.23353 D25 -3.12555 -0.00042 -0.00246 -0.00230 -0.00460 -3.13014 D26 0.01151 -0.00089 0.00087 -0.05097 -0.05026 -0.03876 D27 3.13925 -0.00012 -0.00010 -0.00412 -0.00422 3.13502 D28 0.00149 -0.00007 -0.00004 -0.00245 -0.00250 -0.00101 D29 -0.00145 -0.00012 -0.00020 -0.00427 -0.00448 -0.00593 D30 -3.13921 -0.00007 -0.00015 -0.00260 -0.00276 3.14122 D31 -3.13962 0.00004 -0.00005 0.00150 0.00146 -3.13816 D32 0.01120 0.00045 0.00055 0.01579 0.01632 0.02751 D33 0.00108 0.00004 0.00006 0.00164 0.00171 0.00279 D34 -3.13128 0.00045 0.00066 0.01594 0.01657 -3.11472 D35 0.00128 0.00008 0.00015 0.00269 0.00283 0.00411 D36 -3.14045 -0.00002 -0.00002 -0.00080 -0.00082 -3.14126 D37 3.13904 0.00003 0.00009 0.00101 0.00109 3.14013 D38 -0.00268 -0.00007 -0.00008 -0.00248 -0.00256 -0.00524 D39 -0.00072 0.00004 0.00006 0.00155 0.00161 0.00089 D40 3.14027 -0.00010 -0.00017 -0.00333 -0.00351 3.13677 D41 3.14101 0.00014 0.00022 0.00505 0.00527 -3.13690 D42 -0.00119 0.00000 0.00000 0.00017 0.00016 -0.00103 D43 0.00035 -0.00012 -0.00020 -0.00415 -0.00436 -0.00401 D44 3.14111 -0.00022 -0.00032 -0.00747 -0.00781 3.13330 D45 -3.14064 0.00002 0.00003 0.00073 0.00076 -3.13988 D46 0.00013 -0.00007 -0.00010 -0.00259 -0.00270 -0.00257 D47 -0.00054 0.00008 0.00014 0.00256 0.00270 0.00216 D48 3.13182 -0.00034 -0.00046 -0.01178 -0.01227 3.11955 D49 -3.14131 0.00017 0.00027 0.00587 0.00614 -3.13517 D50 -0.00894 -0.00024 -0.00033 -0.00847 -0.00883 -0.01778 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.273526 0.001800 NO RMS Displacement 0.056075 0.001200 NO Predicted change in Energy=-8.022889D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031588 0.024853 -0.015829 2 6 0 0.035559 -0.006042 1.525479 3 6 0 1.452906 -0.030871 2.069536 4 8 0 2.447573 -0.187679 1.390208 5 8 0 1.494232 0.204500 3.394388 6 1 0 2.435685 0.180348 3.652726 7 1 0 -0.507721 0.844237 1.939581 8 35 0 -0.877371 -1.625350 2.207141 9 6 0 -1.361328 0.163675 -0.593854 10 6 0 -2.039096 -0.948822 -1.103656 11 6 0 -3.326260 -0.815599 -1.628088 12 6 0 -3.946289 0.435509 -1.651700 13 6 0 -3.272374 1.552014 -1.149444 14 6 0 -1.987441 1.416376 -0.622274 15 1 0 -1.457485 2.288227 -0.251368 16 1 0 -3.745263 2.529516 -1.171568 17 1 0 -4.945736 0.541051 -2.063509 18 1 0 -3.841530 -1.687316 -2.020446 19 1 0 -1.560187 -1.923828 -1.085570 20 1 0 0.484440 -0.912377 -0.361986 21 8 0 0.807930 1.153055 -0.405911 22 1 0 1.733319 0.915625 -0.227793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541623 0.000000 3 C 2.524281 1.518382 0.000000 4 O 2.803408 2.422623 1.214676 0.000000 5 O 3.714994 2.380099 1.346232 2.253752 0.000000 6 H 4.388867 3.212557 1.875356 2.292285 0.976552 7 H 2.187664 1.090692 2.150990 3.178116 2.556079 8 Br 2.913927 1.979965 2.826921 3.713426 3.222174 9 C 1.514463 2.543948 3.879614 4.309023 4.905300 10 C 2.533602 3.479279 4.806855 5.189306 5.834977 11 C 3.818492 4.679978 6.093328 6.545345 7.035837 12 C 4.320673 5.113174 6.573919 7.107956 7.423991 13 C 3.812278 4.530472 5.932590 6.495703 6.721810 14 C 2.525982 3.275461 4.601776 5.127614 5.451996 15 H 2.719500 3.263439 4.385794 4.906563 5.132844 16 H 4.676929 5.291288 6.639374 7.231670 7.328435 17 H 5.406774 6.163882 7.638833 8.192693 8.448378 18 H 4.685195 5.516529 6.892228 7.309876 7.833885 19 H 2.734127 3.611355 4.755702 5.020541 5.824884 20 H 1.096950 2.141369 2.761753 2.729334 4.046905 21 O 1.423976 2.381245 2.818778 2.777056 3.976561 22 H 1.932432 2.608797 2.500441 2.084553 3.699061 6 7 8 9 10 6 H 0.000000 7 H 3.469762 0.000000 8 Br 4.040618 2.511392 0.000000 9 C 5.696580 2.758642 3.358631 0.000000 10 C 6.627356 3.849865 3.573328 1.398898 0.000000 11 C 7.879017 4.840194 4.621876 2.426845 1.396270 12 C 8.302507 4.988799 5.343787 2.806235 2.419527 13 C 7.584473 4.205512 5.205608 2.426575 2.788773 14 C 6.274346 3.013306 4.299993 1.400745 2.414241 15 H 5.902700 2.790594 4.657991 2.154128 3.397522 16 H 8.185139 4.795945 6.074816 3.407947 3.874849 17 H 9.342955 5.984365 6.283577 3.892336 3.404350 18 H 8.664668 5.762366 5.163582 3.407746 2.152823 19 H 6.545685 4.233368 3.375985 2.153833 1.086423 20 H 4.595576 3.060603 2.993873 2.149071 2.630520 21 O 4.479762 2.706961 4.169869 2.391626 3.606978 22 H 4.011530 3.118472 4.381912 3.205662 4.298187 11 12 13 14 15 11 C 0.000000 12 C 1.396519 0.000000 13 C 2.416112 1.397500 0.000000 14 C 2.790307 2.420518 1.395478 0.000000 15 H 3.875747 3.404062 2.154616 1.085609 0.000000 16 H 3.402024 2.157731 1.086104 2.151916 2.477683 17 H 2.157033 1.086103 2.158171 3.405123 4.301671 18 H 1.085973 2.157158 3.402329 3.876266 4.961678 19 H 2.154416 3.403007 3.875195 3.399140 4.295095 20 H 4.016692 4.807444 4.561465 3.406029 3.745287 21 O 4.739287 4.966836 4.166640 2.816069 2.538623 22 H 5.527866 5.875030 5.129463 3.774973 3.473590 16 17 18 19 20 16 H 0.000000 17 H 2.488109 0.000000 18 H 4.302502 2.487316 0.000000 19 H 4.961272 4.300457 2.476783 0.000000 20 H 5.512933 5.873197 4.697343 2.393137 0.000000 21 O 4.817929 6.018874 5.682596 3.941715 2.091072 22 H 5.788801 6.936853 6.408420 4.432319 2.217949 21 22 21 O 0.000000 22 H 0.971825 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002203 0.957907 -0.602082 2 6 0 1.039054 0.300481 0.330299 3 6 0 2.436881 0.823393 0.050791 4 8 0 2.731663 1.526707 -0.894668 5 8 0 3.313854 0.470760 1.009388 6 1 0 4.174769 0.855065 0.754851 7 1 0 0.784667 0.458973 1.379001 8 35 0 1.088946 -1.661411 0.068095 9 6 0 -1.418745 0.545784 -0.278572 10 6 0 -2.074262 -0.425207 -1.043027 11 6 0 -3.381638 -0.806432 -0.734798 12 6 0 -4.048086 -0.214752 0.340389 13 6 0 -3.401049 0.760213 1.104453 14 6 0 -2.093081 1.137330 0.797268 15 1 0 -1.599343 1.909461 1.379149 16 1 0 -3.915809 1.230255 1.937342 17 1 0 -5.066634 -0.507323 0.578257 18 1 0 -3.879041 -1.561663 -1.336092 19 1 0 -1.558219 -0.888498 -1.879314 20 1 0 0.250085 0.658741 -1.627925 21 8 0 0.126098 2.365543 -0.426245 22 1 0 0.955840 2.617998 -0.864696 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9734898 0.4032429 0.3211233 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1105.3082077256 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.67D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015302 0.001640 -0.004140 Ang= 1.83 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75642546 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000539164 0.000958856 0.000221379 2 6 0.000679481 0.000106121 -0.000577316 3 6 -0.001306763 0.004760543 0.003449598 4 8 0.001613724 -0.002216077 0.000716085 5 8 0.000780165 -0.001947127 -0.001938005 6 1 -0.000199176 -0.000110527 0.000232050 7 1 -0.000382774 -0.000475688 0.000351570 8 35 -0.000178934 -0.001044793 0.000883163 9 6 -0.000252664 0.000584025 -0.000634722 10 6 -0.000579564 0.000564000 0.000383436 11 6 0.000295957 0.001290743 0.000625843 12 6 0.001226782 -0.000225176 0.000427907 13 6 0.000612394 -0.001499468 0.000089900 14 6 -0.000919193 -0.000048261 -0.000508507 15 1 0.000445066 -0.000005206 -0.000055243 16 1 -0.000231854 0.000422875 -0.000016781 17 1 -0.000427697 0.000046229 -0.000162196 18 1 -0.000171497 -0.000393299 -0.000231668 19 1 0.000188680 -0.000226558 -0.000093543 20 1 0.000535403 0.000214875 -0.001404362 21 8 -0.001869823 -0.000288097 -0.002634096 22 1 0.000681452 -0.000467992 0.000875508 ------------------------------------------------------------------- Cartesian Forces: Max 0.004760543 RMS 0.001111283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005033617 RMS 0.000948386 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.19D-04 DEPred=-8.02D-04 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 8.4853D-01 8.1896D-01 Trust test= 8.97D-01 RLast= 2.73D-01 DXMaxT set to 8.19D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00404 0.00449 0.00938 0.01620 Eigenvalues --- 0.01895 0.02406 0.02793 0.02827 0.02833 Eigenvalues --- 0.02850 0.02860 0.02861 0.02863 0.02865 Eigenvalues --- 0.04444 0.04967 0.05693 0.05840 0.08150 Eigenvalues --- 0.10265 0.14801 0.15784 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16036 0.17376 Eigenvalues --- 0.17812 0.20119 0.21990 0.22000 0.23408 Eigenvalues --- 0.24405 0.24990 0.25029 0.26650 0.28874 Eigenvalues --- 0.30244 0.30769 0.31909 0.32219 0.33197 Eigenvalues --- 0.33274 0.33343 0.33389 0.35751 0.43759 Eigenvalues --- 0.50425 0.50518 0.52972 0.54247 0.56107 Eigenvalues --- 0.56685 0.56875 0.58255 0.61163 1.01245 RFO step: Lambda=-1.06933434D-03 EMin= 2.35380274D-03 Quartic linear search produced a step of -0.10021. Iteration 1 RMS(Cart)= 0.07339764 RMS(Int)= 0.00192295 Iteration 2 RMS(Cart)= 0.00288564 RMS(Int)= 0.00057941 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00057940 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91325 0.00313 0.00043 0.00638 0.00681 2.92006 R2 2.86192 -0.00006 0.00041 -0.00325 -0.00285 2.85907 R3 2.07294 0.00048 0.00074 -0.00426 -0.00352 2.06942 R4 2.69093 -0.00076 -0.00032 0.00087 0.00055 2.69147 R5 2.86933 0.00170 0.00058 0.00061 0.00119 2.87051 R6 2.06111 -0.00005 0.00068 -0.00520 -0.00451 2.05660 R7 3.74159 0.00124 -0.00159 0.01903 0.01744 3.75903 R8 2.29541 0.00121 -0.00002 0.00113 0.00111 2.29651 R9 2.54401 -0.00202 0.00054 -0.00727 -0.00673 2.53727 R10 1.84542 -0.00013 0.00010 -0.00101 -0.00091 1.84451 R11 2.64353 -0.00062 -0.00043 0.00205 0.00162 2.64515 R12 2.64702 -0.00049 -0.00063 0.00370 0.00308 2.65010 R13 2.63857 -0.00067 -0.00056 0.00291 0.00235 2.64092 R14 2.05304 0.00028 0.00079 -0.00520 -0.00441 2.04863 R15 2.63904 -0.00099 -0.00037 0.00094 0.00056 2.63960 R16 2.05219 0.00048 0.00074 -0.00433 -0.00358 2.04861 R17 2.64089 -0.00082 -0.00053 0.00243 0.00189 2.64278 R18 2.05244 0.00046 0.00076 -0.00449 -0.00373 2.04871 R19 2.63707 -0.00084 -0.00045 0.00181 0.00136 2.63843 R20 2.05244 0.00048 0.00073 -0.00421 -0.00348 2.04896 R21 2.05150 0.00019 0.00084 -0.00587 -0.00502 2.04648 R22 1.83648 0.00092 -0.00100 0.00886 0.00786 1.84435 A1 1.96687 -0.00136 0.00019 -0.00574 -0.00555 1.96132 A2 1.87267 0.00035 0.00119 -0.00346 -0.00230 1.87038 A3 1.86331 0.00245 0.00164 0.00083 0.00245 1.86575 A4 1.91513 0.00046 -0.00011 -0.00082 -0.00092 1.91421 A5 1.90102 -0.00099 -0.00031 -0.00291 -0.00321 1.89782 A6 1.94487 -0.00089 -0.00265 0.01249 0.00984 1.95472 A7 1.94011 0.00503 0.00175 0.00804 0.00964 1.94975 A8 1.94194 -0.00125 -0.00183 0.01283 0.01079 1.95274 A9 1.93843 -0.00058 0.00041 -0.00533 -0.00485 1.93359 A10 1.91949 -0.00132 -0.00187 0.01324 0.01113 1.93062 A11 1.86886 -0.00261 0.00164 -0.02369 -0.02199 1.84687 A12 1.85167 0.00042 -0.00014 -0.00701 -0.00708 1.84459 A13 2.17257 0.00155 0.00091 0.00075 -0.00178 2.17079 A14 1.95888 0.00004 0.00008 0.00208 -0.00129 1.95759 A15 2.15055 -0.00149 -0.00087 0.00399 -0.00034 2.15021 A16 1.86044 0.00046 -0.00130 0.01211 0.01081 1.87125 A17 2.10809 -0.00012 0.00028 -0.00265 -0.00237 2.10572 A18 2.09536 0.00010 0.00000 0.00029 0.00028 2.09563 A19 2.07974 0.00002 -0.00028 0.00235 0.00207 2.08181 A20 2.10324 -0.00009 0.00015 -0.00140 -0.00124 2.10200 A21 2.08756 0.00002 0.00034 -0.00257 -0.00223 2.08533 A22 2.09237 0.00007 -0.00049 0.00396 0.00346 2.09584 A23 2.09569 0.00006 -0.00001 0.00020 0.00018 2.09587 A24 2.09037 -0.00007 0.00016 -0.00147 -0.00131 2.08906 A25 2.09712 0.00001 -0.00015 0.00126 0.00111 2.09823 A26 2.08928 0.00003 -0.00004 0.00023 0.00019 2.08947 A27 2.09674 -0.00001 0.00008 -0.00060 -0.00052 2.09622 A28 2.09715 -0.00002 -0.00004 0.00035 0.00031 2.09746 A29 2.09687 0.00013 -0.00013 0.00142 0.00130 2.09817 A30 2.09643 -0.00009 -0.00001 -0.00032 -0.00033 2.09609 A31 2.08988 -0.00004 0.00014 -0.00111 -0.00098 2.08890 A32 2.10153 -0.00016 0.00030 -0.00283 -0.00253 2.09900 A33 2.08643 -0.00027 0.00026 -0.00365 -0.00340 2.08303 A34 2.09497 0.00043 -0.00054 0.00623 0.00567 2.10064 A35 1.84977 -0.00094 0.00110 -0.01334 -0.01225 1.83752 D1 -3.06025 -0.00037 -0.00028 -0.01753 -0.01785 -3.07811 D2 -0.91452 0.00063 -0.00276 0.01444 0.01174 -0.90278 D3 1.14402 -0.00002 -0.00384 0.01048 0.00665 1.15067 D4 1.11294 -0.00035 -0.00108 -0.01066 -0.01181 1.10114 D5 -3.02451 0.00065 -0.00356 0.02130 0.01778 -3.00673 D6 -0.96597 0.00000 -0.00464 0.01735 0.01270 -0.95327 D7 -0.97393 -0.00078 0.00053 -0.02391 -0.02344 -0.99737 D8 1.17180 0.00022 -0.00195 0.00805 0.00615 1.17795 D9 -3.05284 -0.00043 -0.00303 0.00410 0.00107 -3.05177 D10 -1.76404 0.00091 -0.00595 0.08293 0.07699 -1.68705 D11 1.37690 0.00075 -0.00597 0.07618 0.07022 1.44712 D12 0.32151 0.00078 -0.00438 0.07429 0.06990 0.39142 D13 -2.82073 0.00063 -0.00441 0.06753 0.06313 -2.75760 D14 2.45481 -0.00066 -0.00790 0.08734 0.07943 2.53424 D15 -0.68743 -0.00082 -0.00793 0.08059 0.07266 -0.61477 D16 1.27310 0.00037 0.01007 -0.08874 -0.07864 1.19446 D17 -2.88168 -0.00037 0.01110 -0.09679 -0.08567 -2.96736 D18 -0.76646 -0.00103 0.00913 -0.09177 -0.08268 -0.84914 D19 -0.16107 -0.00097 -0.00233 -0.07439 -0.07655 -0.23762 D20 2.92957 0.00113 0.00231 0.07237 0.07464 3.00420 D21 -2.31966 -0.00194 0.00013 -0.10574 -0.10557 -2.42523 D22 0.77097 0.00016 0.00477 0.04102 0.04562 0.81659 D23 1.95902 -0.00035 0.00037 -0.09133 -0.09086 1.86816 D24 -1.23353 0.00175 0.00501 0.05542 0.06033 -1.17320 D25 -3.13014 -0.00123 0.00046 -0.09773 -0.09727 3.05577 D26 -0.03876 0.00094 0.00504 0.04676 0.05180 0.01304 D27 3.13502 -0.00020 0.00042 -0.01026 -0.00985 3.12518 D28 -0.00101 -0.00019 0.00025 -0.00900 -0.00875 -0.00977 D29 -0.00593 -0.00004 0.00045 -0.00357 -0.00312 -0.00905 D30 3.14122 -0.00004 0.00028 -0.00231 -0.00203 3.13919 D31 -3.13816 0.00020 -0.00015 0.00816 0.00802 -3.13014 D32 0.02751 0.00022 -0.00164 0.02020 0.01856 0.04607 D33 0.00279 0.00004 -0.00017 0.00151 0.00134 0.00413 D34 -3.11472 0.00007 -0.00166 0.01356 0.01187 -3.10284 D35 0.00411 0.00002 -0.00028 0.00228 0.00200 0.00611 D36 -3.14126 -0.00002 0.00008 -0.00158 -0.00150 3.14042 D37 3.14013 0.00002 -0.00011 0.00099 0.00088 3.14101 D38 -0.00524 -0.00003 0.00026 -0.00287 -0.00262 -0.00786 D39 0.00089 0.00000 -0.00016 0.00109 0.00093 0.00182 D40 3.13677 -0.00001 0.00035 -0.00277 -0.00242 3.13434 D41 -3.13690 0.00005 -0.00053 0.00497 0.00445 -3.13245 D42 -0.00103 0.00004 -0.00002 0.00111 0.00109 0.00007 D43 -0.00401 0.00000 0.00044 -0.00315 -0.00271 -0.00673 D44 3.13330 -0.00002 0.00078 -0.00601 -0.00523 3.12807 D45 -3.13988 0.00001 -0.00008 0.00072 0.00064 -3.13924 D46 -0.00257 -0.00001 0.00027 -0.00214 -0.00187 -0.00444 D47 0.00216 -0.00002 -0.00027 0.00184 0.00158 0.00374 D48 3.11955 -0.00005 0.00123 -0.01040 -0.00919 3.11036 D49 -3.13517 0.00000 -0.00062 0.00469 0.00408 -3.13109 D50 -0.01778 -0.00004 0.00089 -0.00756 -0.00669 -0.02446 Item Value Threshold Converged? Maximum Force 0.005034 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.338192 0.001800 NO RMS Displacement 0.073573 0.001200 NO Predicted change in Energy=-5.984621D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043598 0.074422 -0.038552 2 6 0 0.045628 0.015559 1.505553 3 6 0 1.457590 -0.012222 2.065003 4 8 0 2.453776 -0.227825 1.403193 5 8 0 1.474985 0.107157 3.402240 6 1 0 2.401759 0.001385 3.689673 7 1 0 -0.524025 0.832990 1.943395 8 35 0 -0.825684 -1.652667 2.149549 9 6 0 -1.352966 0.191361 -0.608614 10 6 0 -2.040088 -0.944638 -1.052097 11 6 0 -3.337424 -0.834049 -1.559768 12 6 0 -3.955770 0.416201 -1.634741 13 6 0 -3.270297 1.555734 -1.201851 14 6 0 -1.976373 1.444968 -0.689151 15 1 0 -1.432544 2.329025 -0.380161 16 1 0 -3.739651 2.530840 -1.268922 17 1 0 -4.959635 0.503245 -2.034760 18 1 0 -3.858075 -1.721609 -1.900921 19 1 0 -1.560413 -1.915058 -0.993424 20 1 0 0.512449 -0.847742 -0.397739 21 8 0 0.787595 1.230792 -0.409782 22 1 0 1.710716 1.033232 -0.162060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545229 0.000000 3 C 2.536104 1.519010 0.000000 4 O 2.824701 2.422579 1.215263 0.000000 5 O 3.726794 2.376735 1.342668 2.250874 0.000000 6 H 4.412020 3.212777 1.879147 2.298529 0.976071 7 H 2.196756 1.088303 2.157769 3.206937 2.578973 8 Br 2.919978 1.989194 2.812748 3.652681 3.155835 9 C 1.512956 2.540999 3.884443 4.326010 4.908293 10 C 2.531305 3.437116 4.776972 5.170791 5.770886 11 C 3.817162 4.643605 6.066838 6.533348 6.976150 12 C 4.319674 5.102269 6.570854 7.122226 7.413487 13 C 3.811752 4.549455 5.956822 6.536998 6.768584 14 C 2.526254 3.308841 4.636903 5.177100 5.517345 15 H 2.716419 3.330622 4.451195 4.982100 5.262792 16 H 4.675550 5.324724 6.677838 7.287589 7.408537 17 H 5.403802 6.150148 7.632466 8.204429 8.433397 18 H 4.681580 5.464495 6.848857 7.279287 7.740117 19 H 2.728124 3.542814 4.699266 4.970336 5.711817 20 H 1.095090 2.141432 2.767035 2.719633 4.034618 21 O 1.424266 2.386591 2.849304 2.861922 4.033183 22 H 1.927136 2.566927 2.473228 2.142993 3.690179 6 7 8 9 10 6 H 0.000000 7 H 3.507316 0.000000 8 Br 3.940084 2.512367 0.000000 9 C 5.710457 2.758909 3.359454 0.000000 10 C 6.565771 3.798866 3.496659 1.399753 0.000000 11 C 7.822583 4.792326 4.553900 2.427804 1.397512 12 C 8.302990 4.975304 5.329025 2.806792 2.420990 13 C 7.649525 4.237564 5.244221 2.426850 2.790645 14 C 6.358150 3.068246 4.356334 1.402374 2.417851 15 H 6.056677 2.909028 4.756215 2.151309 3.396686 16 H 8.288710 4.852002 6.138312 3.406674 3.874851 17 H 9.338690 5.967335 6.264659 3.890916 3.403784 18 H 8.567903 5.693912 5.060281 3.406623 2.151572 19 H 6.426738 4.153405 3.238356 2.151305 1.084087 20 H 4.582297 3.062686 2.987839 2.145688 2.636858 21 O 4.574112 2.723239 4.179375 2.387875 3.625031 22 H 4.046986 3.076867 4.357857 3.208474 4.332744 11 12 13 14 15 11 C 0.000000 12 C 1.396817 0.000000 13 C 2.417369 1.398501 0.000000 14 C 2.793627 2.422915 1.396198 0.000000 15 H 3.876219 3.405810 2.156499 1.082951 0.000000 16 H 3.401302 2.156903 1.084261 2.150442 2.480598 17 H 2.155352 1.084129 2.157622 3.405489 4.302504 18 H 1.084078 2.156531 3.402228 3.877679 4.960196 19 H 2.155712 3.403497 3.874731 3.399320 4.290068 20 H 4.021445 4.805488 4.553291 3.396421 3.724937 21 O 4.754137 4.966246 4.147221 2.786295 2.477097 22 H 5.560939 5.887155 5.115141 3.747263 3.406866 16 17 18 19 20 16 H 0.000000 17 H 2.487169 0.000000 18 H 4.300787 2.486227 0.000000 19 H 4.958929 4.299684 2.477947 0.000000 20 H 5.500375 5.869302 4.703687 2.406400 0.000000 21 O 4.787922 6.016688 5.702842 3.968646 2.096700 22 H 5.759729 6.948488 6.451683 4.481503 2.242644 21 22 21 O 0.000000 22 H 0.975987 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013088 0.983273 -0.597219 2 6 0 1.023674 0.338424 0.349896 3 6 0 2.427295 0.852900 0.080539 4 8 0 2.749992 1.480485 -0.908838 5 8 0 3.307145 0.430662 1.002676 6 1 0 4.190586 0.733730 0.719130 7 1 0 0.758815 0.477451 1.396283 8 35 0 1.105038 -1.629664 0.072581 9 6 0 -1.427934 0.548074 -0.284409 10 6 0 -2.026346 -0.498433 -0.995769 11 6 0 -3.326472 -0.909770 -0.689966 12 6 0 -4.041895 -0.271987 0.326154 13 6 0 -3.452325 0.780422 1.033717 14 6 0 -2.151312 1.187845 0.732483 15 1 0 -1.702988 2.021195 1.259091 16 1 0 -4.006616 1.288087 1.815165 17 1 0 -5.052945 -0.586369 0.559132 18 1 0 -3.778679 -1.720848 -1.249328 19 1 0 -1.470928 -0.993802 -1.784037 20 1 0 0.248711 0.681195 -1.616744 21 8 0 0.082308 2.392915 -0.417379 22 1 0 0.952563 2.640611 -0.783238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9872201 0.4044302 0.3207752 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1106.8860149780 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.71D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.006141 0.002519 -0.004162 Ang= 0.90 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75577607 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002866281 0.002849979 0.002911698 2 6 0.000449543 0.001308938 -0.000984816 3 6 -0.001405532 -0.014495615 0.003554299 4 8 0.001312284 0.006421100 -0.001867601 5 8 0.000457037 0.004773751 0.000826606 6 1 0.000276336 0.000229600 -0.000636965 7 1 -0.001431718 0.000954052 -0.000056879 8 35 0.000078703 0.000343396 0.000050045 9 6 -0.001886265 0.001160160 -0.001298585 10 6 -0.001921855 0.002973891 -0.000085197 11 6 0.002081146 0.002355109 0.001219739 12 6 0.003122369 0.000069584 0.001185060 13 6 0.001293951 -0.003003529 0.000194517 14 6 -0.001522718 -0.003134769 -0.001739918 15 1 0.000688062 0.001354252 0.000810831 16 1 -0.000877824 0.001556567 -0.000074902 17 1 -0.001695262 0.000217570 -0.000604111 18 1 -0.000930390 -0.001409502 -0.000591031 19 1 0.000448508 -0.001672944 -0.000177112 20 1 0.002108159 -0.000097152 -0.001866290 21 8 0.003786644 -0.003487006 0.001228690 22 1 -0.001564898 0.000732568 -0.001998078 ------------------------------------------------------------------- Cartesian Forces: Max 0.014495615 RMS 0.002617971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003710337 RMS 0.001218211 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 6.49D-04 DEPred=-5.98D-04 R=-1.09D+00 Trust test=-1.09D+00 RLast= 3.24D-01 DXMaxT set to 4.09D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68432. Iteration 1 RMS(Cart)= 0.05036999 RMS(Int)= 0.00086986 Iteration 2 RMS(Cart)= 0.00134739 RMS(Int)= 0.00012617 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00012616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92006 0.00089 -0.00466 0.00000 -0.00466 2.91540 R2 2.85907 0.00159 0.00195 0.00000 0.00195 2.86102 R3 2.06942 0.00160 0.00241 0.00000 0.00241 2.07183 R4 2.69147 -0.00087 -0.00037 0.00000 -0.00037 2.69110 R5 2.87051 0.00135 -0.00081 0.00000 -0.00081 2.86970 R6 2.05660 0.00144 0.00309 0.00000 0.00309 2.05968 R7 3.75903 -0.00031 -0.01193 0.00000 -0.01193 3.74710 R8 2.29651 0.00096 -0.00076 0.00000 -0.00076 2.29576 R9 2.53727 0.00064 0.00461 0.00000 0.00461 2.54188 R10 1.84451 0.00005 0.00062 0.00000 0.00062 1.84513 R11 2.64515 -0.00097 -0.00111 0.00000 -0.00111 2.64404 R12 2.65010 -0.00167 -0.00211 0.00000 -0.00211 2.64800 R13 2.64092 -0.00179 -0.00161 0.00000 -0.00161 2.63931 R14 2.04863 0.00169 0.00302 0.00000 0.00302 2.05165 R15 2.63960 -0.00139 -0.00039 0.00000 -0.00039 2.63922 R16 2.04861 0.00179 0.00245 0.00000 0.00245 2.05106 R17 2.64278 -0.00193 -0.00129 0.00000 -0.00129 2.64149 R18 2.04871 0.00181 0.00255 0.00000 0.00255 2.05126 R19 2.63843 -0.00149 -0.00093 0.00000 -0.00093 2.63750 R20 2.04896 0.00178 0.00238 0.00000 0.00238 2.05134 R21 2.04648 0.00168 0.00344 0.00000 0.00344 2.04992 R22 1.84435 -0.00214 -0.00538 0.00000 -0.00538 1.83897 A1 1.96132 -0.00047 0.00380 0.00000 0.00380 1.96512 A2 1.87038 0.00087 0.00157 0.00000 0.00158 1.87195 A3 1.86575 0.00088 -0.00168 0.00000 -0.00167 1.86408 A4 1.91421 0.00035 0.00063 0.00000 0.00063 1.91484 A5 1.89782 0.00039 0.00219 0.00000 0.00219 1.90001 A6 1.95472 -0.00207 -0.00674 0.00000 -0.00674 1.94798 A7 1.94975 -0.00032 -0.00660 0.00000 -0.00656 1.94319 A8 1.95274 -0.00048 -0.00739 0.00000 -0.00734 1.94540 A9 1.93359 0.00028 0.00332 0.00000 0.00331 1.93690 A10 1.93062 0.00004 -0.00762 0.00000 -0.00757 1.92305 A11 1.84687 0.00072 0.01505 0.00000 0.01504 1.86191 A12 1.84459 -0.00016 0.00484 0.00000 0.00483 1.84942 A13 2.17079 -0.00102 0.00122 0.00000 0.00197 2.17276 A14 1.95759 0.00190 0.00088 0.00000 0.00163 1.95923 A15 2.15021 -0.00030 0.00023 0.00000 0.00098 2.15119 A16 1.87125 -0.00121 -0.00740 0.00000 -0.00740 1.86385 A17 2.10572 0.00055 0.00162 0.00000 0.00162 2.10734 A18 2.09563 -0.00004 -0.00019 0.00000 -0.00019 2.09544 A19 2.08181 -0.00051 -0.00142 0.00000 -0.00142 2.08040 A20 2.10200 0.00013 0.00085 0.00000 0.00085 2.10285 A21 2.08533 0.00036 0.00153 0.00000 0.00153 2.08685 A22 2.09584 -0.00049 -0.00237 0.00000 -0.00237 2.09347 A23 2.09587 0.00009 -0.00013 0.00000 -0.00013 2.09575 A24 2.08906 0.00005 0.00090 0.00000 0.00090 2.08996 A25 2.09823 -0.00014 -0.00076 0.00000 -0.00076 2.09747 A26 2.08947 -0.00006 -0.00013 0.00000 -0.00013 2.08934 A27 2.09622 0.00011 0.00035 0.00000 0.00035 2.09657 A28 2.09746 -0.00005 -0.00021 0.00000 -0.00021 2.09725 A29 2.09817 -0.00002 -0.00089 0.00000 -0.00089 2.09728 A30 2.09609 -0.00008 0.00023 0.00000 0.00023 2.09632 A31 2.08890 0.00011 0.00067 0.00000 0.00067 2.08957 A32 2.09900 0.00038 0.00173 0.00000 0.00173 2.10073 A33 2.08303 -0.00015 0.00233 0.00000 0.00233 2.08536 A34 2.10064 -0.00022 -0.00388 0.00000 -0.00387 2.09677 A35 1.83752 0.00165 0.00838 0.00000 0.00838 1.84590 D1 -3.07811 0.00111 0.01222 0.00000 0.01223 -3.06588 D2 -0.90278 0.00056 -0.00803 0.00000 -0.00804 -0.91083 D3 1.15067 0.00023 -0.00455 0.00000 -0.00455 1.14612 D4 1.10114 0.00038 0.00808 0.00000 0.00809 1.10923 D5 -3.00673 -0.00017 -0.01217 0.00000 -0.01218 -3.01891 D6 -0.95327 -0.00050 -0.00869 0.00000 -0.00869 -0.96195 D7 -0.99737 0.00188 0.01604 0.00000 0.01605 -0.98132 D8 1.17795 0.00132 -0.00421 0.00000 -0.00422 1.17373 D9 -3.05177 0.00100 -0.00073 0.00000 -0.00073 -3.05250 D10 -1.68705 -0.00001 -0.05269 0.00000 -0.05269 -1.73974 D11 1.44712 -0.00007 -0.04805 0.00000 -0.04805 1.39907 D12 0.39142 0.00101 -0.04784 0.00000 -0.04784 0.34358 D13 -2.75760 0.00096 -0.04320 0.00000 -0.04320 -2.80080 D14 2.53424 -0.00107 -0.05436 0.00000 -0.05435 2.47989 D15 -0.61477 -0.00113 -0.04972 0.00000 -0.04972 -0.66449 D16 1.19446 0.00085 0.05381 0.00000 0.05381 1.24828 D17 -2.96736 0.00102 0.05863 0.00000 0.05863 -2.90873 D18 -0.84914 0.00039 0.05658 0.00000 0.05658 -0.79256 D19 -0.23762 0.00287 0.05238 0.00000 0.05237 -0.18525 D20 3.00420 -0.00344 -0.05108 0.00000 -0.05108 2.95312 D21 -2.42523 0.00371 0.07224 0.00000 0.07225 -2.35298 D22 0.81659 -0.00260 -0.03122 0.00000 -0.03120 0.78539 D23 1.86816 0.00349 0.06217 0.00000 0.06217 1.93033 D24 -1.17320 -0.00283 -0.04129 0.00000 -0.04129 -1.21448 D25 3.05577 0.00337 0.06656 0.00000 0.06657 3.12235 D26 0.01304 -0.00281 -0.03545 0.00000 -0.03546 -0.02242 D27 3.12518 -0.00006 0.00674 0.00000 0.00674 3.13192 D28 -0.00977 -0.00011 0.00599 0.00000 0.00599 -0.00378 D29 -0.00905 -0.00001 0.00214 0.00000 0.00214 -0.00691 D30 3.13919 -0.00005 0.00139 0.00000 0.00139 3.14058 D31 -3.13014 0.00012 -0.00549 0.00000 -0.00549 -3.13563 D32 0.04607 -0.00015 -0.01270 0.00000 -0.01270 0.03337 D33 0.00413 0.00007 -0.00092 0.00000 -0.00092 0.00321 D34 -3.10284 -0.00020 -0.00812 0.00000 -0.00812 -3.11096 D35 0.00611 -0.00003 -0.00137 0.00000 -0.00137 0.00474 D36 3.14042 -0.00001 0.00103 0.00000 0.00102 3.14145 D37 3.14101 0.00001 -0.00060 0.00000 -0.00060 3.14041 D38 -0.00786 0.00004 0.00179 0.00000 0.00179 -0.00607 D39 0.00182 0.00002 -0.00064 0.00000 -0.00064 0.00119 D40 3.13434 0.00008 0.00166 0.00000 0.00166 3.13600 D41 -3.13245 -0.00001 -0.00304 0.00000 -0.00304 -3.13550 D42 0.00007 0.00005 -0.00075 0.00000 -0.00075 -0.00068 D43 -0.00673 0.00004 0.00186 0.00000 0.00186 -0.00487 D44 3.12807 0.00010 0.00358 0.00000 0.00358 3.13165 D45 -3.13924 -0.00002 -0.00044 0.00000 -0.00044 -3.13968 D46 -0.00444 0.00004 0.00128 0.00000 0.00128 -0.00316 D47 0.00374 -0.00009 -0.00108 0.00000 -0.00108 0.00266 D48 3.11036 0.00019 0.00629 0.00000 0.00629 3.11666 D49 -3.13109 -0.00014 -0.00279 0.00000 -0.00279 -3.13388 D50 -0.02446 0.00013 0.00458 0.00000 0.00458 -0.01988 Item Value Threshold Converged? Maximum Force 0.003710 0.000450 NO RMS Force 0.001218 0.000300 NO Maximum Displacement 0.232032 0.001800 NO RMS Displacement 0.050390 0.001200 NO Predicted change in Energy=-1.839859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035326 0.040466 -0.023266 2 6 0 0.038668 0.000715 1.518979 3 6 0 1.454312 -0.024971 2.067958 4 8 0 2.450196 -0.200255 1.394623 5 8 0 1.488682 0.173824 3.397849 6 1 0 2.426130 0.124171 3.666333 7 1 0 -0.513046 0.840757 1.940768 8 35 0 -0.861278 -1.634270 2.188851 9 6 0 -1.358817 0.172426 -0.598687 10 6 0 -2.039715 -0.947809 -1.087688 11 6 0 -3.330183 -0.821793 -1.606800 12 6 0 -3.949592 0.429321 -1.646465 13 6 0 -3.271842 1.553449 -1.165964 14 6 0 -1.983987 1.425699 -0.643373 15 1 0 -1.449468 2.301777 -0.291943 16 1 0 -3.743528 2.530466 -1.202160 17 1 0 -4.950502 0.528990 -2.054523 18 1 0 -3.847287 -1.698756 -1.983069 19 1 0 -1.560636 -1.921589 -1.056865 20 1 0 0.493256 -0.892042 -0.373611 21 8 0 0.801517 1.177710 -0.407449 22 1 0 1.726945 0.952817 -0.207435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542761 0.000000 3 C 2.528047 1.518580 0.000000 4 O 2.810686 2.423081 1.214861 0.000000 5 O 3.719416 2.379634 1.345107 2.253299 0.000000 6 H 4.397283 3.213463 1.876560 2.294885 0.976400 7 H 2.190573 1.089938 2.153174 3.187912 2.564137 8 Br 2.915836 1.982878 2.822484 3.695004 3.202060 9 C 1.513987 2.543021 3.881192 4.315178 4.907194 10 C 2.532879 3.466134 4.797703 5.184593 5.816157 11 C 3.818078 4.668636 6.085241 6.542754 7.018491 12 C 4.320365 5.109790 6.573089 7.113499 7.421941 13 C 3.812117 4.536450 5.940218 6.509516 6.737532 14 C 2.526069 3.285951 4.612771 5.143844 5.473399 15 H 2.718516 3.284641 4.406225 4.930725 5.174502 16 H 4.676498 5.301815 6.651426 7.249989 7.354581 17 H 5.405843 6.159611 7.636973 8.197484 8.444975 18 H 4.684058 5.500290 6.878905 7.301548 7.805985 19 H 2.732230 3.589986 4.738311 5.005952 5.790818 20 H 1.096363 2.141393 2.763457 2.726689 4.043619 21 O 1.424068 2.382935 2.828465 2.804352 3.995031 22 H 1.930772 2.595628 2.491547 2.102203 3.696170 6 7 8 9 10 6 H 0.000000 7 H 3.482790 0.000000 8 Br 4.010252 2.511687 0.000000 9 C 5.702504 2.758773 3.358878 0.000000 10 C 6.610116 3.834219 3.549035 1.399168 0.000000 11 C 7.863581 4.825513 4.600280 2.427148 1.396662 12 C 8.304744 4.984713 5.339076 2.806412 2.419990 13 C 7.606629 4.215527 5.217965 2.426663 2.789366 14 C 6.302116 3.030447 4.318029 1.401259 2.415381 15 H 5.952325 2.827801 4.689645 2.153240 3.397265 16 H 8.219316 4.813432 6.095190 3.407547 3.874852 17 H 9.343809 5.979178 6.277553 3.891889 3.404172 18 H 8.636815 5.741323 5.130821 3.407392 2.152428 19 H 6.510609 4.208777 3.332615 2.153035 1.085686 20 H 4.592367 3.061305 2.991968 2.148005 2.632291 21 O 4.510544 2.712146 4.172875 2.390442 3.612915 22 H 4.022635 3.105623 4.374255 3.206871 4.309867 11 12 13 14 15 11 C 0.000000 12 C 1.396613 0.000000 13 C 2.416509 1.397816 0.000000 14 C 2.791354 2.421274 1.395705 0.000000 15 H 3.875903 3.404620 2.155216 1.084770 0.000000 16 H 3.401798 2.157470 1.085522 2.151451 2.478610 17 H 2.156503 1.085480 2.157998 3.405238 4.301942 18 H 1.085375 2.156961 3.402299 3.876711 4.961220 19 H 2.154826 3.403163 3.875051 3.399197 4.293517 20 H 4.018006 4.806772 4.558971 3.403149 3.739161 21 O 4.744197 4.966718 4.160382 2.806455 2.518691 22 H 5.539135 5.879450 5.125175 3.766255 3.452019 16 17 18 19 20 16 H 0.000000 17 H 2.487813 0.000000 18 H 4.301964 2.486974 0.000000 19 H 4.960537 4.300216 2.477153 0.000000 20 H 5.509119 5.871908 4.699091 2.396930 0.000000 21 O 4.808217 6.018257 5.689290 3.950590 2.092855 22 H 5.779666 6.941158 6.423067 4.448813 2.225558 21 22 21 O 0.000000 22 H 0.973139 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002508 0.965721 -0.600773 2 6 0 1.034212 0.312382 0.336496 3 6 0 2.433997 0.832238 0.060021 4 8 0 2.738359 1.511690 -0.899977 5 8 0 3.312731 0.458011 1.007171 6 1 0 4.181673 0.816711 0.743295 7 1 0 0.776512 0.465126 1.384458 8 35 0 1.093584 -1.651631 0.070161 9 6 0 -1.421666 0.546686 -0.280530 10 6 0 -2.059497 -0.448932 -1.028586 11 6 0 -3.364745 -0.839433 -0.721174 12 6 0 -4.046482 -0.232138 0.335688 13 6 0 -3.417242 0.768112 1.082312 14 6 0 -2.111292 1.154514 0.777055 15 1 0 -1.631659 1.946798 1.341823 16 1 0 -3.944358 1.250943 1.899247 17 1 0 -5.062787 -0.531391 0.571988 18 1 0 -3.848120 -1.612924 -1.309475 19 1 0 -1.531115 -0.923216 -1.849915 20 1 0 0.249719 0.665214 -1.624535 21 8 0 0.112675 2.374087 -0.424111 22 1 0 0.955923 2.624620 -0.840242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9777396 0.4035498 0.3209767 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1105.7323092020 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.68D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002110 0.000802 -0.001222 Ang= 0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004034 -0.001716 0.002940 Ang= -0.60 deg. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75659703 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001263900 0.001591404 0.001079523 2 6 0.000680311 0.000506495 -0.000655544 3 6 -0.001240935 -0.001298594 0.003639661 4 8 0.001302238 0.000541746 -0.000119247 5 8 0.000610722 0.000129042 -0.001323889 6 1 -0.000063637 -0.000014061 -0.000048924 7 1 -0.000707220 -0.000016137 0.000210556 8 35 -0.000043368 -0.000589426 0.000626807 9 6 -0.000754831 0.000751601 -0.000858761 10 6 -0.000997016 0.001340722 0.000292238 11 6 0.000854687 0.001618970 0.000832858 12 6 0.001820395 -0.000133961 0.000671482 13 6 0.000830021 -0.001978032 0.000112913 14 6 -0.001097315 -0.001008218 -0.000926883 15 1 0.000524113 0.000414802 0.000222814 16 1 -0.000435320 0.000780803 -0.000022567 17 1 -0.000823762 0.000104293 -0.000304455 18 1 -0.000409234 -0.000710118 -0.000356256 19 1 0.000279418 -0.000689428 -0.000134614 20 1 0.001020983 0.000106060 -0.001553616 21 8 -0.000052530 -0.001355936 -0.001428425 22 1 -0.000033820 -0.000092025 0.000044329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639661 RMS 0.000948982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003166735 RMS 0.000691068 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00418 0.00454 0.01309 0.01889 Eigenvalues --- 0.02396 0.02780 0.02827 0.02834 0.02850 Eigenvalues --- 0.02860 0.02861 0.02863 0.02865 0.03846 Eigenvalues --- 0.04689 0.05092 0.05851 0.06178 0.08094 Eigenvalues --- 0.10333 0.14740 0.15859 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16024 0.16037 0.17324 Eigenvalues --- 0.17821 0.20034 0.21989 0.22002 0.23435 Eigenvalues --- 0.24284 0.24998 0.25043 0.26897 0.28874 Eigenvalues --- 0.30386 0.30676 0.31903 0.32061 0.33194 Eigenvalues --- 0.33270 0.33341 0.33388 0.34396 0.43652 Eigenvalues --- 0.50430 0.50530 0.52981 0.54493 0.56111 Eigenvalues --- 0.56683 0.56875 0.57663 0.59097 1.01216 RFO step: Lambda=-4.27769330D-04 EMin= 2.21432420D-03 Quartic linear search produced a step of -0.00919. Iteration 1 RMS(Cart)= 0.05877030 RMS(Int)= 0.00154219 Iteration 2 RMS(Cart)= 0.00212385 RMS(Int)= 0.00002447 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00002445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91540 0.00234 -0.00002 0.01026 0.01025 2.92564 R2 2.86102 0.00042 0.00001 0.00028 0.00029 2.86131 R3 2.07183 0.00083 0.00001 0.00101 0.00102 2.07285 R4 2.69110 -0.00082 0.00000 -0.00149 -0.00149 2.68961 R5 2.86970 0.00136 0.00000 0.00470 0.00469 2.87439 R6 2.05968 0.00043 0.00001 -0.00060 -0.00058 2.05910 R7 3.74710 0.00072 -0.00005 0.01093 0.01088 3.75798 R8 2.29576 0.00106 0.00000 0.00144 0.00144 2.29720 R9 2.54188 -0.00133 0.00002 -0.00465 -0.00463 2.53725 R10 1.84513 -0.00007 0.00000 -0.00043 -0.00043 1.84470 R11 2.64404 -0.00075 0.00000 -0.00026 -0.00026 2.64378 R12 2.64800 -0.00088 -0.00001 0.00009 0.00008 2.64808 R13 2.63931 -0.00103 -0.00001 -0.00044 -0.00045 2.63886 R14 2.05165 0.00074 0.00001 0.00035 0.00036 2.05201 R15 2.63922 -0.00111 0.00000 -0.00127 -0.00127 2.63795 R16 2.05106 0.00089 0.00001 0.00109 0.00110 2.05216 R17 2.64149 -0.00117 -0.00001 -0.00089 -0.00089 2.64060 R18 2.05126 0.00088 0.00001 0.00101 0.00102 2.05228 R19 2.63750 -0.00105 0.00000 -0.00087 -0.00087 2.63663 R20 2.05134 0.00089 0.00001 0.00113 0.00114 2.05248 R21 2.04992 0.00066 0.00001 -0.00009 -0.00007 2.04985 R22 1.83897 0.00000 -0.00002 0.00306 0.00304 1.84201 A1 1.96512 -0.00107 0.00002 -0.00380 -0.00378 1.96134 A2 1.87195 0.00052 0.00001 0.00584 0.00586 1.87781 A3 1.86408 0.00187 -0.00001 0.01206 0.01206 1.87614 A4 1.91484 0.00041 0.00000 -0.00011 -0.00013 1.91472 A5 1.90001 -0.00048 0.00001 -0.00368 -0.00368 1.89634 A6 1.94798 -0.00127 -0.00003 -0.01024 -0.01032 1.93766 A7 1.94319 0.00317 -0.00003 0.01846 0.01837 1.96155 A8 1.94540 -0.00095 -0.00003 0.00120 0.00106 1.94645 A9 1.93690 -0.00023 0.00001 -0.00165 -0.00156 1.93533 A10 1.92305 -0.00086 -0.00003 0.00267 0.00251 1.92556 A11 1.86191 -0.00153 0.00006 -0.01413 -0.01405 1.84786 A12 1.84942 0.00022 0.00002 -0.00856 -0.00856 1.84086 A13 2.17276 0.00055 0.00000 0.00159 0.00158 2.17434 A14 1.95923 0.00047 0.00000 0.00169 0.00169 1.96092 A15 2.15119 -0.00102 -0.00001 -0.00330 -0.00331 2.14788 A16 1.86385 -0.00006 -0.00003 0.00403 0.00400 1.86786 A17 2.10734 0.00007 0.00001 -0.00070 -0.00071 2.10663 A18 2.09544 0.00006 0.00000 0.00022 0.00021 2.09565 A19 2.08040 -0.00013 -0.00001 0.00046 0.00045 2.08084 A20 2.10285 -0.00002 0.00000 -0.00050 -0.00050 2.10235 A21 2.08685 0.00013 0.00001 -0.00018 -0.00017 2.08668 A22 2.09347 -0.00010 -0.00001 0.00068 0.00067 2.09414 A23 2.09575 0.00006 0.00000 0.00030 0.00030 2.09604 A24 2.08996 -0.00003 0.00000 -0.00063 -0.00063 2.08933 A25 2.09747 -0.00003 0.00000 0.00032 0.00032 2.09779 A26 2.08934 0.00000 0.00000 -0.00008 -0.00008 2.08926 A27 2.09657 0.00003 0.00000 0.00004 0.00004 2.09661 A28 2.09725 -0.00003 0.00000 0.00004 0.00004 2.09729 A29 2.09728 0.00008 0.00000 0.00071 0.00070 2.09798 A30 2.09632 -0.00009 0.00000 -0.00049 -0.00049 2.09583 A31 2.08957 0.00001 0.00000 -0.00022 -0.00021 2.08936 A32 2.10073 0.00001 0.00001 -0.00089 -0.00088 2.09985 A33 2.08536 -0.00023 0.00001 -0.00266 -0.00265 2.08271 A34 2.09677 0.00023 -0.00002 0.00349 0.00348 2.10024 A35 1.84590 -0.00019 0.00004 -0.00563 -0.00560 1.84031 D1 -3.06588 0.00009 0.00005 0.05612 0.05616 -3.00972 D2 -0.91083 0.00058 -0.00003 0.07394 0.07393 -0.83690 D3 1.14612 0.00009 -0.00002 0.06293 0.06290 1.20903 D4 1.10923 -0.00012 0.00003 0.05467 0.05471 1.16393 D5 -3.01891 0.00037 -0.00005 0.07249 0.07248 -2.94643 D6 -0.96195 -0.00011 -0.00004 0.06148 0.06145 -0.90050 D7 -0.98132 0.00009 0.00007 0.05721 0.05724 -0.92408 D8 1.17373 0.00059 -0.00002 0.07502 0.07501 1.24874 D9 -3.05250 0.00010 0.00000 0.06401 0.06399 -2.98851 D10 -1.73974 0.00061 -0.00022 0.06107 0.06085 -1.67889 D11 1.39907 0.00048 -0.00020 0.05219 0.05198 1.45105 D12 0.34358 0.00086 -0.00020 0.06590 0.06570 0.40928 D13 -2.80080 0.00073 -0.00018 0.05702 0.05684 -2.74396 D14 2.47989 -0.00075 -0.00023 0.05081 0.05058 2.53046 D15 -0.66449 -0.00089 -0.00021 0.04192 0.04171 -0.62278 D16 1.24828 0.00050 0.00023 -0.02921 -0.02901 1.21927 D17 -2.90873 0.00005 0.00025 -0.02875 -0.02853 -2.93725 D18 -0.79256 -0.00057 0.00024 -0.03791 -0.03762 -0.83017 D19 -0.18525 0.00026 0.00022 0.01595 0.01623 -0.16902 D20 2.95312 -0.00026 -0.00022 0.00951 0.00935 2.96247 D21 -2.35298 -0.00014 0.00031 -0.00064 -0.00035 -2.35333 D22 0.78539 -0.00066 -0.00013 -0.00707 -0.00723 0.77816 D23 1.93033 0.00086 0.00026 0.01575 0.01597 1.94631 D24 -1.21448 0.00034 -0.00017 0.00931 0.00909 -1.20539 D25 3.12235 0.00024 0.00028 -0.00601 -0.00573 3.11661 D26 -0.02242 -0.00026 -0.00015 -0.01234 -0.01248 -0.03490 D27 3.13192 -0.00016 0.00003 -0.01008 -0.01005 3.12187 D28 -0.00378 -0.00018 0.00003 -0.01022 -0.01020 -0.01397 D29 -0.00691 -0.00003 0.00001 -0.00127 -0.00126 -0.00817 D30 3.14058 -0.00004 0.00001 -0.00141 -0.00141 3.13918 D31 -3.13563 0.00018 -0.00002 0.00998 0.00996 -3.12567 D32 0.03337 0.00012 -0.00005 0.01216 0.01211 0.04548 D33 0.00321 0.00005 0.00000 0.00123 0.00123 0.00444 D34 -3.11096 -0.00002 -0.00003 0.00341 0.00337 -3.10759 D35 0.00474 0.00000 -0.00001 0.00045 0.00044 0.00519 D36 3.14145 -0.00002 0.00000 -0.00148 -0.00147 3.13998 D37 3.14041 0.00001 0.00000 0.00059 0.00059 3.14100 D38 -0.00607 -0.00001 0.00001 -0.00134 -0.00133 -0.00740 D39 0.00119 0.00001 0.00000 0.00042 0.00042 0.00160 D40 3.13600 0.00002 0.00001 -0.00026 -0.00026 3.13575 D41 -3.13550 0.00003 -0.00001 0.00236 0.00234 -3.13315 D42 -0.00068 0.00004 0.00000 0.00167 0.00167 0.00099 D43 -0.00487 0.00001 0.00001 -0.00046 -0.00045 -0.00532 D44 3.13165 0.00002 0.00002 -0.00108 -0.00106 3.13059 D45 -3.13968 0.00000 0.00000 0.00022 0.00022 -3.13946 D46 -0.00316 0.00001 0.00001 -0.00040 -0.00039 -0.00355 D47 0.00266 -0.00004 0.00000 -0.00037 -0.00038 0.00228 D48 3.11666 0.00002 0.00003 -0.00267 -0.00264 3.11401 D49 -3.13388 -0.00005 -0.00001 0.00024 0.00023 -3.13365 D50 -0.01988 0.00001 0.00002 -0.00205 -0.00203 -0.02192 Item Value Threshold Converged? Maximum Force 0.003167 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.233087 0.001800 NO RMS Displacement 0.059173 0.001200 NO Predicted change in Energy=-2.270770D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043095 0.035169 -0.044727 2 6 0 0.044325 -0.043734 1.501444 3 6 0 1.449271 0.000160 2.082678 4 8 0 2.469886 -0.081733 1.427407 5 8 0 1.445469 0.153669 3.416522 6 1 0 2.377282 0.148427 3.707405 7 1 0 -0.572251 0.739134 1.942171 8 35 0 -0.748816 -1.757615 2.124517 9 6 0 -1.353056 0.175694 -0.613620 10 6 0 -2.057638 -0.946410 -1.062762 11 6 0 -3.353966 -0.813993 -1.564754 12 6 0 -3.955091 0.444318 -1.627631 13 6 0 -3.253207 1.569778 -1.188010 14 6 0 -1.959629 1.437042 -0.682299 15 1 0 -1.403260 2.312219 -0.364241 16 1 0 -3.711175 2.553055 -1.243671 17 1 0 -4.961198 0.548636 -2.022988 18 1 0 -3.889230 -1.692934 -1.911533 19 1 0 -1.591945 -1.926152 -1.014142 20 1 0 0.506202 -0.884032 -0.423933 21 8 0 0.803009 1.180120 -0.415325 22 1 0 1.727074 0.960285 -0.196443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548183 0.000000 3 C 2.550374 1.521063 0.000000 4 O 2.840802 2.426989 1.215624 0.000000 5 O 3.736433 2.381112 1.342654 2.249761 0.000000 6 H 4.420378 3.216501 1.876946 2.293456 0.976175 7 H 2.195901 1.089628 2.156937 3.192712 2.566646 8 Br 2.923493 1.988637 2.814801 3.695211 3.183892 9 C 1.514141 2.544468 3.892797 4.341307 4.906553 10 C 2.532384 3.436309 4.805017 5.238996 5.791883 11 C 3.817275 4.641471 6.085860 6.588360 6.984558 12 C 4.319546 5.101434 6.570449 7.133745 7.395539 13 C 3.811526 4.550857 5.939226 6.505513 6.729386 14 C 2.526391 3.313195 4.618477 5.135966 5.481065 15 H 2.716429 3.335685 4.412478 4.893084 5.202764 16 H 4.676725 5.327546 6.649215 7.230649 7.352919 17 H 5.405563 6.150429 7.632262 8.217275 8.413658 18 H 4.683426 5.462703 6.878944 7.360900 7.762546 19 H 2.731282 3.542464 4.748681 5.085422 5.760410 20 H 1.096902 2.150932 2.820332 2.815529 4.087559 21 O 1.423280 2.397378 2.837248 2.786829 4.018632 22 H 1.927341 2.592782 2.488656 2.067477 3.712607 6 7 8 9 10 6 H 0.000000 7 H 3.487798 0.000000 8 Br 3.988862 2.509617 0.000000 9 C 5.708539 2.731151 3.405904 0.000000 10 C 6.604670 3.751940 3.539747 1.399029 0.000000 11 C 7.846599 4.738003 4.613886 2.426475 1.396423 12 C 8.285476 4.926866 5.404379 2.805524 2.419406 13 C 7.595244 4.204228 5.321311 2.425690 2.788597 14 C 6.303874 3.049547 4.421551 1.401301 2.415615 15 H 5.962616 2.912852 4.815159 2.151615 3.396292 16 H 8.207600 4.826255 6.221103 3.407276 3.874682 17 H 9.319381 5.917908 6.345451 3.891541 3.404094 18 H 8.615813 5.636341 5.114301 3.407129 2.152311 19 H 6.507815 4.108931 3.254297 2.152961 1.085876 20 H 4.651330 3.065319 2.972005 2.148450 2.642965 21 O 4.532066 2.764705 4.182014 2.386798 3.622789 22 H 4.040039 3.147932 4.347858 3.205747 4.325510 11 12 13 14 15 11 C 0.000000 12 C 1.395941 0.000000 13 C 2.415462 1.397344 0.000000 14 C 2.791068 2.420955 1.395244 0.000000 15 H 3.875524 3.405444 2.156877 1.084731 0.000000 16 H 3.401133 2.157242 1.086124 2.151403 2.481505 17 H 2.156370 1.086021 2.158043 3.405308 4.303555 18 H 1.085956 2.157031 3.401956 3.876999 4.961392 19 H 2.155177 3.402932 3.874474 3.399468 4.292057 20 H 4.025826 4.807965 4.553916 3.396242 3.723657 21 O 4.751644 4.964937 4.147501 2.787374 2.480298 22 H 5.553135 5.882305 5.114478 3.749018 3.413923 16 17 18 19 20 16 H 0.000000 17 H 2.487487 0.000000 18 H 4.301879 2.487202 0.000000 19 H 4.960555 4.300489 2.477340 0.000000 20 H 5.501981 5.873838 4.710318 2.415902 0.000000 21 O 4.790507 6.017427 5.701770 3.967784 2.085400 22 H 5.762651 6.945408 6.443910 4.473929 2.223463 21 22 21 O 0.000000 22 H 0.974747 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030069 0.934892 -0.638002 2 6 0 1.011642 0.317347 0.326542 3 6 0 2.410214 0.870989 0.100467 4 8 0 2.730823 1.573151 -0.838639 5 8 0 3.266012 0.507496 1.069076 6 1 0 4.136863 0.882145 0.836324 7 1 0 0.717571 0.445539 1.367877 8 35 0 1.153611 -1.647311 0.053332 9 6 0 -1.446793 0.524335 -0.296007 10 6 0 -2.057608 -0.549341 -0.952824 11 6 0 -3.355965 -0.938490 -0.616925 12 6 0 -4.057651 -0.252279 0.375749 13 6 0 -3.455715 0.826028 1.029581 14 6 0 -2.156829 1.212162 0.697164 15 1 0 -1.696879 2.064731 1.185236 16 1 0 -3.999819 1.370708 1.795701 17 1 0 -5.069426 -0.551034 0.633618 18 1 0 -3.818992 -1.772678 -1.135611 19 1 0 -1.513197 -1.084735 -1.724897 20 1 0 0.217597 0.599215 -1.652486 21 8 0 0.072485 2.350305 -0.529313 22 1 0 0.927983 2.580515 -0.935834 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9708307 0.4019801 0.3173801 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1103.7810244307 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.68D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.010767 0.001155 -0.007123 Ang= 1.49 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75676632 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908715 0.001547907 0.000583971 2 6 0.000808400 -0.000763469 -0.000105313 3 6 -0.000618552 0.000107748 -0.000018363 4 8 0.000500436 -0.000300055 -0.000471882 5 8 -0.000577617 0.000029651 0.000531154 6 1 0.000143914 0.000172265 -0.000465181 7 1 -0.000234373 0.000541553 0.000233199 8 35 -0.000324476 0.000175988 -0.000504157 9 6 -0.001109868 0.000099543 0.000072735 10 6 -0.000765640 0.000951872 0.000198043 11 6 0.000804300 0.000756424 0.000390986 12 6 0.001027435 0.000000964 0.000405655 13 6 0.000456553 -0.001078110 0.000041814 14 6 -0.000491148 -0.001101385 -0.000638957 15 1 0.000167366 0.000374026 0.000315722 16 1 -0.000231769 0.000452971 -0.000026560 17 1 -0.000493932 0.000082018 -0.000153568 18 1 -0.000281843 -0.000388125 -0.000184423 19 1 0.000006291 -0.000534700 -0.000101881 20 1 0.000514419 -0.000378778 -0.000390792 21 8 0.000673986 -0.001616643 0.000171391 22 1 -0.000882597 0.000868336 0.000116405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616643 RMS 0.000585384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003966 RMS 0.000366164 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -1.69D-04 DEPred=-2.27D-04 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 6.8866D-01 7.4486D-01 Trust test= 7.45D-01 RLast= 2.48D-01 DXMaxT set to 6.89D-01 ITU= 1 0 -1 1 1 0 Eigenvalues --- 0.00301 0.00348 0.00496 0.01136 0.01887 Eigenvalues --- 0.02452 0.02798 0.02829 0.02844 0.02851 Eigenvalues --- 0.02860 0.02861 0.02863 0.02865 0.03821 Eigenvalues --- 0.04624 0.05088 0.05838 0.06204 0.08147 Eigenvalues --- 0.10646 0.14931 0.15947 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16038 0.16315 0.17695 Eigenvalues --- 0.18153 0.20016 0.21988 0.22005 0.23491 Eigenvalues --- 0.24139 0.25026 0.25098 0.26739 0.28972 Eigenvalues --- 0.30620 0.31400 0.31864 0.32145 0.33192 Eigenvalues --- 0.33265 0.33337 0.33386 0.34016 0.43636 Eigenvalues --- 0.50411 0.50531 0.52991 0.55122 0.56136 Eigenvalues --- 0.56679 0.56866 0.57289 0.59102 1.01085 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.31788768D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83878 0.16122 Iteration 1 RMS(Cart)= 0.03410072 RMS(Int)= 0.00030774 Iteration 2 RMS(Cart)= 0.00066148 RMS(Int)= 0.00001784 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92564 -0.00080 -0.00165 0.00292 0.00126 2.92691 R2 2.86131 0.00069 -0.00005 0.00189 0.00184 2.86315 R3 2.07285 0.00067 -0.00016 0.00215 0.00198 2.07483 R4 2.68961 -0.00079 0.00024 -0.00228 -0.00204 2.68757 R5 2.87439 -0.00067 -0.00076 0.00040 -0.00035 2.87404 R6 2.05910 0.00062 0.00009 0.00122 0.00131 2.06041 R7 3.75798 -0.00018 -0.00175 0.00579 0.00404 3.76202 R8 2.29720 0.00070 -0.00023 0.00126 0.00103 2.29823 R9 2.53725 0.00009 0.00075 -0.00276 -0.00201 2.53524 R10 1.84470 0.00000 0.00007 -0.00037 -0.00030 1.84440 R11 2.64378 -0.00026 0.00004 -0.00099 -0.00094 2.64284 R12 2.64808 -0.00076 -0.00001 -0.00150 -0.00151 2.64656 R13 2.63886 -0.00074 0.00007 -0.00176 -0.00169 2.63717 R14 2.05201 0.00048 -0.00006 0.00115 0.00109 2.05310 R15 2.63795 -0.00057 0.00020 -0.00210 -0.00190 2.63605 R16 2.05216 0.00051 -0.00018 0.00170 0.00152 2.05368 R17 2.64060 -0.00077 0.00014 -0.00213 -0.00199 2.63861 R18 2.05228 0.00052 -0.00016 0.00166 0.00150 2.05378 R19 2.63663 -0.00064 0.00014 -0.00193 -0.00179 2.63484 R20 2.05248 0.00051 -0.00018 0.00170 0.00152 2.05399 R21 2.04985 0.00048 0.00001 0.00088 0.00089 2.05074 R22 1.84201 -0.00100 -0.00049 0.00046 -0.00003 1.84198 A1 1.96134 -0.00100 0.00061 -0.00686 -0.00625 1.95509 A2 1.87781 0.00021 -0.00094 0.00291 0.00196 1.87977 A3 1.87614 0.00030 -0.00194 0.00659 0.00465 1.88079 A4 1.91472 0.00025 0.00002 0.00097 0.00100 1.91571 A5 1.89634 0.00043 0.00059 0.00038 0.00098 1.89732 A6 1.93766 -0.00021 0.00166 -0.00406 -0.00239 1.93527 A7 1.96155 -0.00011 -0.00296 0.00830 0.00534 1.96689 A8 1.94645 0.00002 -0.00017 0.00061 0.00044 1.94689 A9 1.93533 -0.00064 0.00025 -0.00414 -0.00390 1.93143 A10 1.92556 0.00002 -0.00040 0.00324 0.00284 1.92840 A11 1.84786 0.00068 0.00226 -0.00459 -0.00232 1.84554 A12 1.84086 0.00006 0.00138 -0.00453 -0.00314 1.83772 A13 2.17434 -0.00015 -0.00026 -0.00036 -0.00072 2.17362 A14 1.96092 -0.00005 -0.00027 0.00093 0.00056 1.96147 A15 2.14788 0.00019 0.00053 -0.00083 -0.00040 2.14748 A16 1.86786 -0.00086 -0.00065 -0.00190 -0.00255 1.86531 A17 2.10663 0.00034 0.00011 0.00062 0.00073 2.10736 A18 2.09565 -0.00014 -0.00003 -0.00036 -0.00040 2.09525 A19 2.08084 -0.00020 -0.00007 -0.00033 -0.00041 2.08044 A20 2.10235 0.00003 0.00008 -0.00013 -0.00005 2.10231 A21 2.08668 0.00025 0.00003 0.00104 0.00106 2.08775 A22 2.09414 -0.00028 -0.00011 -0.00091 -0.00102 2.09312 A23 2.09604 0.00004 -0.00005 0.00033 0.00029 2.09633 A24 2.08933 0.00003 0.00010 -0.00024 -0.00014 2.08920 A25 2.09779 -0.00007 -0.00005 -0.00010 -0.00015 2.09764 A26 2.08926 -0.00004 0.00001 -0.00026 -0.00025 2.08901 A27 2.09661 0.00006 -0.00001 0.00032 0.00031 2.09693 A28 2.09729 -0.00002 -0.00001 -0.00005 -0.00006 2.09723 A29 2.09798 0.00003 -0.00011 0.00047 0.00036 2.09834 A30 2.09583 -0.00003 0.00008 -0.00037 -0.00029 2.09554 A31 2.08936 0.00000 0.00003 -0.00010 -0.00007 2.08929 A32 2.09985 0.00015 0.00014 -0.00007 0.00007 2.09993 A33 2.08271 -0.00006 0.00043 -0.00178 -0.00136 2.08135 A34 2.10024 -0.00008 -0.00056 0.00187 0.00131 2.10155 A35 1.84031 0.00088 0.00090 0.00118 0.00208 1.84239 D1 -3.00972 -0.00014 -0.00905 -0.02953 -0.03859 -3.04831 D2 -0.83690 -0.00018 -0.01192 -0.01846 -0.03038 -0.86729 D3 1.20903 -0.00050 -0.01014 -0.02637 -0.03651 1.17252 D4 1.16393 0.00002 -0.00882 -0.02848 -0.03730 1.12664 D5 -2.94643 -0.00002 -0.01169 -0.01740 -0.02909 -2.97552 D6 -0.90050 -0.00034 -0.00991 -0.02531 -0.03522 -0.93572 D7 -0.92408 -0.00001 -0.00923 -0.02885 -0.03808 -0.96216 D8 1.24874 -0.00005 -0.01209 -0.01778 -0.02988 1.21886 D9 -2.98851 -0.00038 -0.01032 -0.02569 -0.03600 -3.02452 D10 -1.67889 0.00020 -0.00981 0.05333 0.04352 -1.63536 D11 1.45105 0.00013 -0.00838 0.04555 0.03717 1.48822 D12 0.40928 -0.00001 -0.01059 0.05323 0.04264 0.45192 D13 -2.74396 -0.00007 -0.00916 0.04545 0.03629 -2.70767 D14 2.53046 0.00016 -0.00815 0.04909 0.04094 2.57140 D15 -0.62278 0.00009 -0.00673 0.04131 0.03458 -0.58820 D16 1.21927 0.00004 0.00468 -0.03808 -0.03340 1.18587 D17 -2.93725 -0.00073 0.00460 -0.04221 -0.03760 -2.97486 D18 -0.83017 -0.00027 0.00606 -0.04327 -0.03722 -0.86739 D19 -0.16902 0.00002 -0.00262 -0.00739 -0.01001 -0.17903 D20 2.96247 -0.00006 -0.00151 -0.03502 -0.03653 2.92594 D21 -2.35333 0.00006 0.00006 -0.01683 -0.01679 -2.37011 D22 0.77816 -0.00003 0.00117 -0.04446 -0.04330 0.73487 D23 1.94631 -0.00038 -0.00258 -0.01066 -0.01323 1.93308 D24 -1.20539 -0.00047 -0.00147 -0.03828 -0.03974 -1.24513 D25 3.11661 0.00025 0.00092 0.01394 0.01486 3.13148 D26 -0.03490 0.00016 0.00201 -0.01320 -0.01119 -0.04610 D27 3.12187 -0.00002 0.00162 -0.00697 -0.00535 3.11652 D28 -0.01397 -0.00005 0.00164 -0.00777 -0.00613 -0.02010 D29 -0.00817 0.00004 0.00020 0.00075 0.00095 -0.00722 D30 3.13918 0.00002 0.00023 -0.00006 0.00017 3.13934 D31 -3.12567 0.00004 -0.00161 0.00723 0.00562 -3.12005 D32 0.04548 -0.00005 -0.00195 0.00666 0.00471 0.05019 D33 0.00444 -0.00003 -0.00020 -0.00043 -0.00062 0.00382 D34 -3.10759 -0.00012 -0.00054 -0.00099 -0.00154 -3.10913 D35 0.00519 -0.00003 -0.00007 -0.00074 -0.00081 0.00437 D36 3.13998 -0.00002 0.00024 -0.00143 -0.00120 3.13878 D37 3.14100 -0.00001 -0.00009 0.00008 -0.00002 3.14098 D38 -0.00740 0.00001 0.00021 -0.00062 -0.00040 -0.00780 D39 0.00160 0.00001 -0.00007 0.00040 0.00034 0.00194 D40 3.13575 0.00003 0.00004 0.00068 0.00072 3.13646 D41 -3.13315 -0.00001 -0.00038 0.00110 0.00072 -3.13243 D42 0.00099 0.00002 -0.00027 0.00137 0.00110 0.00209 D43 -0.00532 0.00001 0.00007 -0.00008 -0.00001 -0.00533 D44 3.13059 0.00004 0.00017 0.00013 0.00030 3.13089 D45 -3.13946 -0.00002 -0.00004 -0.00036 -0.00040 -3.13986 D46 -0.00355 0.00001 0.00006 -0.00014 -0.00008 -0.00363 D47 0.00228 0.00000 0.00006 0.00010 0.00016 0.00244 D48 3.11401 0.00009 0.00043 0.00061 0.00104 3.11505 D49 -3.13365 -0.00002 -0.00004 -0.00012 -0.00015 -3.13380 D50 -0.02192 0.00007 0.00033 0.00040 0.00072 -0.02119 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.124794 0.001800 NO RMS Displacement 0.034103 0.001200 NO Predicted change in Energy=-8.522942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053294 0.060737 -0.054626 2 6 0 0.047116 -0.043097 1.490729 3 6 0 1.447262 -0.041029 2.084574 4 8 0 2.471172 -0.145820 1.436734 5 8 0 1.437912 0.135654 3.414444 6 1 0 2.367978 0.114330 3.709622 7 1 0 -0.560165 0.741760 1.942405 8 35 0 -0.785480 -1.753888 2.076527 9 6 0 -1.346209 0.188031 -0.620983 10 6 0 -2.053300 -0.943294 -1.040519 11 6 0 -3.353255 -0.822368 -1.533465 12 6 0 -3.956367 0.432724 -1.616229 13 6 0 -3.252534 1.566683 -1.205882 14 6 0 -1.955180 1.446094 -0.709497 15 1 0 -1.396404 2.327786 -0.412757 16 1 0 -3.712931 2.548712 -1.277038 17 1 0 -4.966970 0.528093 -2.004494 18 1 0 -3.890549 -1.709308 -1.858579 19 1 0 -1.586651 -1.922356 -0.976827 20 1 0 0.532053 -0.845552 -0.448232 21 8 0 0.795894 1.220888 -0.408528 22 1 0 1.718463 1.026323 -0.161315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548852 0.000000 3 C 2.555324 1.520876 0.000000 4 O 2.848325 2.426832 1.216170 0.000000 5 O 3.735938 2.380535 1.341589 2.249043 0.000000 6 H 4.419298 3.214758 1.874203 2.290054 0.976015 7 H 2.197330 1.090322 2.159337 3.198829 2.554717 8 Br 2.922023 1.990775 2.814088 3.687954 3.209964 9 C 1.515115 2.540493 3.895637 4.349489 4.902933 10 C 2.533338 3.410178 4.778517 5.219540 5.761891 11 C 3.817252 4.616875 6.061820 6.572956 6.953768 12 C 4.319070 5.089938 6.566551 7.139227 7.382017 13 C 3.810743 4.555304 5.958181 6.532756 6.737622 14 C 2.526270 3.326842 4.647040 5.170405 5.498838 15 H 2.714663 3.365724 4.464794 4.949494 5.242734 16 H 4.676405 5.340034 6.680927 7.271052 7.373198 17 H 5.405873 6.138722 7.628024 8.223270 8.398894 18 H 4.684144 5.431329 6.842795 7.333150 7.720179 19 H 2.733593 3.505658 4.702786 5.044530 5.715475 20 H 1.097951 2.153757 2.810689 2.793368 4.087006 21 O 1.422200 2.401146 2.869193 2.842435 4.025548 22 H 1.927829 2.581919 2.501361 2.119965 3.695681 6 7 8 9 10 6 H 0.000000 7 H 3.477175 0.000000 8 Br 4.012672 2.509386 0.000000 9 C 5.705678 2.737780 3.370761 0.000000 10 C 6.574960 3.737204 3.461272 1.398529 0.000000 11 C 7.816640 4.725412 4.526946 2.425234 1.395529 12 C 8.274262 4.928851 5.335939 2.804160 2.417960 13 C 7.606685 4.223868 5.280791 2.424224 2.786663 14 C 6.323915 3.078106 4.401138 1.400501 2.414204 15 H 6.005328 2.959994 4.819734 2.150449 3.394932 16 H 8.232281 4.854876 6.191021 3.406552 3.873554 17 H 9.307190 5.919763 6.272721 3.890971 3.403484 18 H 8.573196 5.616643 5.012834 3.406641 2.152089 19 H 6.461423 4.083271 3.161206 2.153641 1.086453 20 H 4.645401 3.070448 2.989211 2.150816 2.654130 21 O 4.544785 2.755965 4.186351 2.387580 3.633319 22 H 4.029610 3.114283 4.359730 3.210334 4.344949 11 12 13 14 15 11 C 0.000000 12 C 1.394937 0.000000 13 C 2.413507 1.396291 0.000000 14 C 2.789168 2.419470 1.394298 0.000000 15 H 3.874109 3.404852 2.157208 1.085203 0.000000 16 H 3.399897 2.156784 1.086927 2.151176 2.482356 17 H 2.156314 1.086813 2.157716 3.404501 4.303657 18 H 1.086760 2.156702 3.400763 3.875901 4.960775 19 H 2.154231 3.401587 3.873116 3.399079 4.291629 20 H 4.034091 4.810834 4.551485 3.392084 3.713527 21 O 4.759812 4.966260 4.140667 2.776636 2.455893 22 H 5.569809 5.888364 5.108220 3.737962 3.385177 16 17 18 19 20 16 H 0.000000 17 H 2.486907 0.000000 18 H 4.301217 2.487154 0.000000 19 H 4.960004 4.299693 2.476050 0.000000 20 H 5.497985 5.877764 4.721712 2.434713 0.000000 21 O 4.779847 6.019774 5.714145 3.984905 2.083594 22 H 5.750004 6.952737 6.467256 4.503726 2.234683 21 22 21 O 0.000000 22 H 0.974732 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012531 0.963403 -0.631926 2 6 0 1.021356 0.323042 0.327218 3 6 0 2.434929 0.831949 0.090804 4 8 0 2.773362 1.511031 -0.859658 5 8 0 3.274409 0.485750 1.078367 6 1 0 4.151896 0.841892 0.842178 7 1 0 0.736658 0.458180 1.371003 8 35 0 1.104403 -1.647489 0.056492 9 6 0 -1.430491 0.545559 -0.299707 10 6 0 -2.022376 -0.547601 -0.940454 11 6 0 -3.318090 -0.945559 -0.608405 12 6 0 -4.036077 -0.250059 0.364540 13 6 0 -3.453103 0.846781 1.002280 14 6 0 -2.157078 1.242425 0.673870 15 1 0 -1.710115 2.109225 1.149841 16 1 0 -4.010711 1.399192 1.754160 17 1 0 -5.046953 -0.556564 0.620174 18 1 0 -3.767167 -1.795162 -1.115902 19 1 0 -1.465659 -1.091796 -1.698278 20 1 0 0.238271 0.646705 -1.652855 21 8 0 0.089679 2.375753 -0.499739 22 1 0 0.960836 2.610542 -0.868604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9726473 0.4058893 0.3193230 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1105.4022699701 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000972 0.001359 0.004340 Ang= 0.53 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75666379 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222763 0.000321660 0.000604031 2 6 -0.000074622 -0.002159305 -0.000095805 3 6 0.000056476 0.003506003 -0.002081916 4 8 -0.000834534 -0.000637813 -0.000695832 5 8 -0.000940562 -0.001023037 0.001450047 6 1 0.000287758 0.000074499 -0.000134387 7 1 0.000309744 0.000325365 -0.000087970 8 35 0.000486687 0.000279012 0.000424205 9 6 -0.000289024 0.000491558 0.000139469 10 6 -0.000161707 -0.000190064 -0.000386364 11 6 0.000297997 -0.000430516 -0.000029452 12 6 -0.000297957 0.000296001 -0.000051166 13 6 -0.000325516 0.000271007 -0.000103848 14 6 0.000459053 -0.000320859 -0.000198536 15 1 -0.000145346 0.000091219 0.000210696 16 1 0.000004077 -0.000007581 0.000002812 17 1 -0.000005994 0.000016613 0.000012890 18 1 -0.000004886 0.000026364 0.000011734 19 1 -0.000190577 0.000020746 -0.000171669 20 1 0.000128283 -0.000021063 0.000163179 21 8 0.001810459 -0.001303250 0.001841843 22 1 -0.000792570 0.000373441 -0.000823960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003506003 RMS 0.000776652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002950682 RMS 0.000616469 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 DE= 1.03D-04 DEPred=-8.52D-05 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.73D-01 DXMaxT set to 3.44D-01 ITU= -1 1 0 -1 1 1 0 Eigenvalues --- 0.00216 0.00424 0.00794 0.01474 0.01900 Eigenvalues --- 0.02441 0.02793 0.02830 0.02842 0.02850 Eigenvalues --- 0.02860 0.02861 0.02863 0.02865 0.04577 Eigenvalues --- 0.04951 0.05289 0.05695 0.05980 0.08030 Eigenvalues --- 0.10855 0.14899 0.15938 0.15997 0.15999 Eigenvalues --- 0.16000 0.16004 0.16032 0.16128 0.17732 Eigenvalues --- 0.18091 0.20222 0.21988 0.22006 0.23457 Eigenvalues --- 0.24097 0.24961 0.25148 0.27514 0.28924 Eigenvalues --- 0.30367 0.31595 0.31973 0.32760 0.33200 Eigenvalues --- 0.33278 0.33332 0.33390 0.36978 0.43457 Eigenvalues --- 0.50393 0.50525 0.52992 0.55077 0.55991 Eigenvalues --- 0.56484 0.56691 0.57044 0.59416 1.00878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.95344495D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30916 0.65270 0.03814 Iteration 1 RMS(Cart)= 0.02494539 RMS(Int)= 0.00019466 Iteration 2 RMS(Cart)= 0.00030891 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92691 -0.00125 -0.00126 -0.00129 -0.00255 2.92436 R2 2.86315 0.00085 -0.00128 0.00262 0.00133 2.86449 R3 2.07483 0.00002 -0.00141 0.00199 0.00058 2.07540 R4 2.68757 -0.00049 0.00147 -0.00198 -0.00052 2.68705 R5 2.87404 -0.00188 0.00007 -0.00228 -0.00221 2.87183 R6 2.06041 0.00003 -0.00088 0.00154 0.00066 2.06107 R7 3.76202 -0.00032 -0.00321 0.00009 -0.00312 3.75890 R8 2.29823 -0.00028 -0.00077 0.00069 -0.00008 2.29815 R9 2.53524 0.00118 0.00157 0.00001 0.00157 2.53681 R10 1.84440 0.00023 0.00022 0.00007 0.00030 1.84470 R11 2.64284 0.00056 0.00066 -0.00020 0.00046 2.64330 R12 2.64656 0.00003 0.00104 -0.00112 -0.00008 2.64649 R13 2.63717 0.00001 0.00118 -0.00115 0.00003 2.63720 R14 2.05310 -0.00011 -0.00077 0.00131 0.00055 2.05364 R15 2.63605 0.00043 0.00136 -0.00084 0.00052 2.63657 R16 2.05368 -0.00002 -0.00109 0.00157 0.00048 2.05416 R17 2.63861 0.00002 0.00141 -0.00130 0.00011 2.63872 R18 2.05378 0.00000 -0.00107 0.00161 0.00053 2.05431 R19 2.63484 0.00037 0.00127 -0.00093 0.00034 2.63518 R20 2.05399 -0.00001 -0.00109 0.00158 0.00049 2.05448 R21 2.05074 0.00006 -0.00061 0.00138 0.00077 2.05150 R22 1.84198 -0.00103 -0.00010 -0.00146 -0.00156 1.84042 A1 1.95509 0.00120 0.00446 -0.00272 0.00174 1.95683 A2 1.87977 0.00008 -0.00158 0.00200 0.00042 1.88019 A3 1.88079 -0.00155 -0.00367 0.00077 -0.00290 1.87789 A4 1.91571 -0.00017 -0.00069 0.00216 0.00147 1.91719 A5 1.89732 0.00044 -0.00054 0.00156 0.00102 1.89834 A6 1.93527 -0.00001 0.00205 -0.00394 -0.00189 1.93338 A7 1.96689 -0.00295 -0.00439 -0.00046 -0.00485 1.96204 A8 1.94689 0.00081 -0.00034 -0.00109 -0.00144 1.94545 A9 1.93143 0.00155 0.00275 0.00026 0.00301 1.93444 A10 1.92840 0.00043 -0.00206 -0.00128 -0.00334 1.92506 A11 1.84554 0.00072 0.00214 0.00254 0.00468 1.85022 A12 1.83772 -0.00036 0.00250 0.00029 0.00279 1.84051 A13 2.17362 -0.00129 0.00044 -0.00144 -0.00100 2.17261 A14 1.96147 0.00011 -0.00045 0.00044 -0.00001 1.96146 A15 2.14748 0.00121 0.00040 0.00114 0.00153 2.14902 A16 1.86531 -0.00038 0.00161 -0.00410 -0.00249 1.86281 A17 2.10736 0.00067 -0.00048 0.00164 0.00117 2.10853 A18 2.09525 -0.00041 0.00027 -0.00082 -0.00055 2.09470 A19 2.08044 -0.00026 0.00027 -0.00085 -0.00058 2.07985 A20 2.10231 0.00005 0.00005 0.00017 0.00022 2.10253 A21 2.08775 0.00019 -0.00073 0.00154 0.00081 2.08856 A22 2.09312 -0.00025 0.00068 -0.00170 -0.00103 2.09209 A23 2.09633 0.00009 -0.00021 0.00031 0.00011 2.09643 A24 2.08920 -0.00002 0.00012 0.00004 0.00016 2.08936 A25 2.09764 -0.00006 0.00009 -0.00036 -0.00026 2.09738 A26 2.08901 -0.00008 0.00018 -0.00032 -0.00014 2.08887 A27 2.09693 0.00006 -0.00022 0.00041 0.00019 2.09712 A28 2.09723 0.00002 0.00004 -0.00009 -0.00005 2.09718 A29 2.09834 -0.00006 -0.00027 0.00001 -0.00027 2.09807 A30 2.09554 0.00003 0.00022 -0.00011 0.00011 2.09565 A31 2.08929 0.00002 0.00005 0.00011 0.00016 2.08945 A32 2.09993 0.00025 -0.00002 0.00069 0.00067 2.10059 A33 2.08135 -0.00001 0.00104 -0.00051 0.00053 2.08188 A34 2.10155 -0.00024 -0.00104 -0.00009 -0.00113 2.10042 A35 1.84239 0.00071 -0.00122 0.00459 0.00337 1.84576 D1 -3.04831 0.00093 0.02452 0.01358 0.03809 -3.01022 D2 -0.86729 -0.00015 0.01817 0.01065 0.02882 -0.83846 D3 1.17252 0.00089 0.02282 0.01049 0.03331 1.20583 D4 1.12664 0.00035 0.02368 0.01124 0.03492 1.16155 D5 -2.97552 -0.00072 0.01733 0.00832 0.02565 -2.94987 D6 -0.93572 0.00031 0.02198 0.00816 0.03014 -0.90558 D7 -0.96216 0.00118 0.02413 0.01438 0.03851 -0.92365 D8 1.21886 0.00010 0.01778 0.01146 0.02924 1.24811 D9 -3.02452 0.00114 0.02243 0.01130 0.03373 -2.99078 D10 -1.63536 -0.00083 -0.03239 0.01202 -0.02037 -1.65574 D11 1.48822 -0.00068 -0.02766 0.00988 -0.01779 1.47044 D12 0.45192 -0.00007 -0.03196 0.01423 -0.01773 0.43419 D13 -2.70767 0.00008 -0.02724 0.01209 -0.01515 -2.72282 D14 2.57140 0.00008 -0.03021 0.01170 -0.01851 2.55289 D15 -0.58820 0.00023 -0.02548 0.00956 -0.01592 -0.60412 D16 1.18587 -0.00025 0.02418 -0.01270 0.01149 1.19736 D17 -2.97486 0.00053 0.02707 -0.01461 0.01246 -2.96240 D18 -0.86739 0.00059 0.02714 -0.01337 0.01376 -0.85362 D19 -0.17903 -0.00070 0.00630 -0.00989 -0.00359 -0.18262 D20 2.92594 0.00022 0.02488 -0.00579 0.01908 2.94502 D21 -2.37011 0.00013 0.01161 -0.00710 0.00452 -2.36559 D22 0.73487 0.00104 0.03019 -0.00300 0.02719 0.76205 D23 1.93308 -0.00003 0.00853 -0.00818 0.00036 1.93344 D24 -1.24513 0.00088 0.02711 -0.00408 0.02302 -1.22210 D25 3.13148 -0.00032 -0.01005 0.00428 -0.00579 3.12569 D26 -0.04610 0.00052 0.00821 0.00824 0.01646 -0.02963 D27 3.11652 0.00010 0.00408 -0.00152 0.00256 3.11908 D28 -0.02010 0.00005 0.00462 -0.00272 0.00191 -0.01819 D29 -0.00722 -0.00005 -0.00061 0.00061 0.00000 -0.00722 D30 3.13934 -0.00009 -0.00006 -0.00059 -0.00065 3.13869 D31 -3.12005 -0.00009 -0.00427 0.00217 -0.00209 -3.12214 D32 0.05019 -0.00021 -0.00372 -0.00129 -0.00501 0.04519 D33 0.00382 0.00007 0.00038 0.00009 0.00047 0.00429 D34 -3.10913 -0.00005 0.00093 -0.00338 -0.00245 -3.11157 D35 0.00437 0.00000 0.00054 -0.00087 -0.00033 0.00404 D36 3.13878 0.00001 0.00088 -0.00058 0.00030 3.13908 D37 3.14098 0.00005 -0.00001 0.00034 0.00033 3.14131 D38 -0.00780 0.00006 0.00033 0.00063 0.00096 -0.00685 D39 0.00194 0.00003 -0.00025 0.00045 0.00020 0.00214 D40 3.13646 0.00002 -0.00049 0.00112 0.00064 3.13710 D41 -3.13243 0.00002 -0.00059 0.00015 -0.00044 -3.13287 D42 0.00209 0.00001 -0.00083 0.00083 0.00000 0.00210 D43 -0.00533 -0.00001 0.00003 0.00025 0.00027 -0.00506 D44 3.13089 0.00000 -0.00017 0.00096 0.00079 3.13168 D45 -3.13986 0.00000 0.00026 -0.00043 -0.00017 -3.14002 D46 -0.00363 0.00001 0.00007 0.00028 0.00035 -0.00328 D47 0.00244 -0.00004 -0.00009 -0.00051 -0.00061 0.00183 D48 3.11505 0.00009 -0.00061 0.00298 0.00237 3.11742 D49 -3.13380 -0.00005 0.00010 -0.00123 -0.00113 -3.13493 D50 -0.02119 0.00007 -0.00042 0.00227 0.00185 -0.01934 Item Value Threshold Converged? Maximum Force 0.002951 0.000450 NO RMS Force 0.000616 0.000300 NO Maximum Displacement 0.101471 0.001800 NO RMS Displacement 0.024959 0.001200 NO Predicted change in Energy=-1.502607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049297 0.039610 -0.050037 2 6 0 0.044393 -0.053952 1.494627 3 6 0 1.445069 -0.008167 2.082432 4 8 0 2.468349 -0.092124 1.430650 5 8 0 1.435196 0.154070 3.414978 6 1 0 2.367406 0.157209 3.704609 7 1 0 -0.578245 0.723156 1.939588 8 35 0 -0.747127 -1.776676 2.096568 9 6 0 -1.349363 0.177337 -0.617921 10 6 0 -2.059778 -0.946280 -1.053080 11 6 0 -3.357236 -0.814422 -1.549834 12 6 0 -3.955211 0.444158 -1.620635 13 6 0 -3.248358 1.570508 -1.194619 14 6 0 -1.953175 1.438592 -0.694958 15 1 0 -1.393317 2.315208 -0.384071 16 1 0 -3.704776 2.555362 -1.255582 17 1 0 -4.964313 0.548127 -2.011376 18 1 0 -3.897233 -1.695562 -1.886873 19 1 0 -1.598009 -1.928575 -0.999487 20 1 0 0.521417 -0.872599 -0.438808 21 8 0 0.803946 1.190190 -0.408570 22 1 0 1.726220 0.985932 -0.171539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547503 0.000000 3 C 2.549095 1.519705 0.000000 4 O 2.839296 2.425101 1.216130 0.000000 5 O 3.733650 2.380200 1.342422 2.250683 0.000000 6 H 4.414162 3.213254 1.873369 2.289813 0.976172 7 H 2.195370 1.090672 2.156163 3.194595 2.560191 8 Br 2.922516 1.989125 2.816655 3.690589 3.198205 9 C 1.515820 2.541438 3.890394 4.340988 4.900875 10 C 2.535010 3.422660 4.795357 5.234734 5.778335 11 C 3.818799 4.627973 6.074992 6.583497 6.968122 12 C 4.320477 5.094095 6.563560 7.131624 7.382278 13 C 3.811594 4.551167 5.937974 6.506698 6.722377 14 C 2.526454 3.318470 4.621154 5.139180 5.479290 15 H 2.714969 3.348049 4.420197 4.899074 5.206128 16 H 4.677116 5.331832 6.650934 7.234121 7.348445 17 H 5.407562 6.143426 7.625542 8.215956 8.399661 18 H 4.686138 5.446636 6.866067 7.355108 7.743743 19 H 2.736572 3.525947 4.737775 5.080688 5.746759 20 H 1.098256 2.153116 2.820820 2.809727 4.091541 21 O 1.421926 2.397284 2.837639 2.792365 4.011426 22 H 1.929342 2.585732 2.479448 2.068809 3.693209 6 7 8 9 10 6 H 0.000000 7 H 3.480295 0.000000 8 Br 4.003251 2.510443 0.000000 9 C 5.700793 2.726425 3.398427 0.000000 10 C 6.591908 3.733365 3.511823 1.398774 0.000000 11 C 7.831012 4.718368 4.586376 2.425613 1.395545 12 C 8.271399 4.914969 5.389017 2.804830 2.418285 13 C 7.585292 4.203660 5.318995 2.424807 2.786929 14 C 6.298059 3.056650 4.425508 1.400460 2.413966 15 H 5.959639 2.932297 4.828524 2.151071 3.395444 16 H 8.199148 4.831282 6.225043 3.407284 3.874083 17 H 9.304805 5.905788 6.329658 3.891923 3.404100 18 H 8.599019 5.613170 5.079129 3.407291 2.152411 19 H 6.496424 4.087757 3.214442 2.154596 1.086742 20 H 4.651461 3.067973 2.975684 2.152735 2.654304 21 O 4.519923 2.764493 4.181368 2.388815 3.630539 22 H 4.015274 3.136315 4.346695 3.211276 4.341007 11 12 13 14 15 11 C 0.000000 12 C 1.395210 0.000000 13 C 2.413695 1.396350 0.000000 14 C 2.788956 2.419489 1.394476 0.000000 15 H 3.874347 3.404881 2.157022 1.085608 0.000000 16 H 3.400414 2.157119 1.087185 2.151646 2.481945 17 H 2.156909 1.087094 2.157975 3.404826 4.303802 18 H 1.087014 2.156999 3.401098 3.875945 4.961278 19 H 2.153856 3.401778 3.873669 3.399514 4.293056 20 H 4.035060 4.813602 4.555351 3.395707 3.719048 21 O 4.757771 4.967417 4.145320 2.783062 2.468649 22 H 5.566192 5.888298 5.112226 3.743904 3.397595 16 17 18 19 20 16 H 0.000000 17 H 2.487298 0.000000 18 H 4.301851 2.487629 0.000000 19 H 4.960821 4.299997 2.475516 0.000000 20 H 5.502613 5.880872 4.722142 2.433395 0.000000 21 O 4.786407 6.021132 5.710869 3.980611 2.082267 22 H 5.756212 6.952690 6.461889 4.497816 2.230947 21 22 21 O 0.000000 22 H 0.973907 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023918 0.938231 -0.643219 2 6 0 1.011802 0.316666 0.324098 3 6 0 2.412144 0.864403 0.103798 4 8 0 2.740470 1.554895 -0.841925 5 8 0 3.258017 0.515214 1.085971 6 1 0 4.127657 0.894290 0.855884 7 1 0 0.714015 0.446976 1.365207 8 35 0 1.142735 -1.649460 0.052394 9 6 0 -1.442472 0.527944 -0.301047 10 6 0 -2.046348 -0.561645 -0.937205 11 6 0 -3.343107 -0.949659 -0.597489 12 6 0 -4.050599 -0.248019 0.379122 13 6 0 -3.455858 0.845108 1.012487 14 6 0 -2.158819 1.230880 0.675691 15 1 0 -1.702549 2.093944 1.150544 16 1 0 -4.004787 1.402026 1.767796 17 1 0 -5.062317 -0.547140 0.641281 18 1 0 -3.801424 -1.796811 -1.101351 19 1 0 -1.498861 -1.111208 -1.698288 20 1 0 0.225713 0.605111 -1.659527 21 8 0 0.081914 2.352127 -0.535653 22 1 0 0.946648 2.582560 -0.919883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9693908 0.4036416 0.3179299 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1104.3724951546 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001420 -0.000714 -0.003383 Ang= 0.43 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75680959 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000930311 0.000268911 -0.000183395 2 6 -0.000205244 -0.000424322 0.000193561 3 6 -0.000376102 0.000069969 -0.000653284 4 8 0.000132215 -0.000043889 0.000205076 5 8 -0.000029745 -0.000069926 0.000251732 6 1 0.000152911 0.000038144 0.000104900 7 1 0.000122047 0.000009054 -0.000043597 8 35 0.000113135 0.000349471 -0.000127820 9 6 -0.000007716 0.000045901 0.000119393 10 6 0.000100138 -0.000251760 -0.000021796 11 6 0.000005718 -0.000310476 -0.000057625 12 6 -0.000320620 0.000135849 -0.000104138 13 6 -0.000231896 0.000265641 -0.000032539 14 6 0.000321666 0.000049191 0.000057692 15 1 -0.000133468 -0.000114546 0.000006679 16 1 0.000101944 -0.000169164 0.000004111 17 1 0.000183005 -0.000024633 0.000066617 18 1 0.000100936 0.000155069 0.000068232 19 1 -0.000114876 0.000146819 -0.000044007 20 1 -0.000256566 -0.000032625 0.000138184 21 8 -0.000221001 -0.000072109 0.000152640 22 1 -0.000366793 -0.000020568 -0.000100615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930311 RMS 0.000219782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408044 RMS 0.000116566 Search for a local minimum. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 DE= -1.46D-04 DEPred=-1.50D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 5.7910D-01 3.5728D-01 Trust test= 9.70D-01 RLast= 1.19D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 -1 1 1 0 Eigenvalues --- 0.00325 0.00428 0.00821 0.01519 0.01903 Eigenvalues --- 0.02392 0.02796 0.02811 0.02831 0.02851 Eigenvalues --- 0.02860 0.02862 0.02863 0.02865 0.04524 Eigenvalues --- 0.04940 0.05201 0.05796 0.06453 0.08126 Eigenvalues --- 0.10799 0.14882 0.15818 0.15959 0.16000 Eigenvalues --- 0.16000 0.16001 0.16040 0.16261 0.17817 Eigenvalues --- 0.18352 0.19807 0.21987 0.21995 0.23418 Eigenvalues --- 0.24247 0.24836 0.25136 0.27551 0.28934 Eigenvalues --- 0.30452 0.31766 0.31986 0.33192 0.33262 Eigenvalues --- 0.33332 0.33388 0.33649 0.40015 0.42802 Eigenvalues --- 0.50439 0.50567 0.52888 0.54019 0.56011 Eigenvalues --- 0.56681 0.56688 0.57278 0.59409 1.00837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.96739671D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81786 0.04644 0.05642 0.07927 Iteration 1 RMS(Cart)= 0.00580323 RMS(Int)= 0.00001499 Iteration 2 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92436 -0.00006 -0.00052 -0.00019 -0.00071 2.92365 R2 2.86449 -0.00003 -0.00052 0.00047 -0.00004 2.86444 R3 2.07540 -0.00013 -0.00045 0.00013 -0.00032 2.07508 R4 2.68705 -0.00041 0.00049 -0.00118 -0.00069 2.68637 R5 2.87183 -0.00015 0.00008 -0.00073 -0.00065 2.87118 R6 2.06107 -0.00008 -0.00025 0.00016 -0.00009 2.06098 R7 3.75890 -0.00039 -0.00084 -0.00196 -0.00281 3.75609 R8 2.29815 0.00000 -0.00024 0.00012 -0.00012 2.29803 R9 2.53681 0.00035 0.00035 0.00049 0.00084 2.53765 R10 1.84470 0.00018 0.00002 0.00028 0.00030 1.84500 R11 2.64330 0.00011 0.00006 0.00000 0.00007 2.64337 R12 2.64649 -0.00003 0.00021 -0.00040 -0.00018 2.64630 R13 2.63720 0.00002 0.00026 -0.00033 -0.00007 2.63713 R14 2.05364 -0.00018 -0.00028 -0.00012 -0.00039 2.05325 R15 2.63657 0.00020 0.00026 0.00000 0.00026 2.63683 R16 2.05416 -0.00020 -0.00038 -0.00008 -0.00046 2.05370 R17 2.63872 0.00005 0.00032 -0.00031 0.00001 2.63873 R18 2.05431 -0.00020 -0.00038 -0.00007 -0.00045 2.05386 R19 2.63518 0.00016 0.00025 -0.00007 0.00018 2.63535 R20 2.05448 -0.00020 -0.00038 -0.00008 -0.00046 2.05402 R21 2.05150 -0.00016 -0.00025 -0.00003 -0.00029 2.05121 R22 1.84042 -0.00036 0.00005 -0.00084 -0.00080 1.83962 A1 1.95683 -0.00010 0.00083 -0.00122 -0.00039 1.95644 A2 1.88019 -0.00004 -0.00081 0.00066 -0.00015 1.88004 A3 1.87789 0.00017 -0.00106 0.00092 -0.00014 1.87774 A4 1.91719 -0.00001 -0.00039 -0.00026 -0.00066 1.91653 A5 1.89834 -0.00018 -0.00003 -0.00092 -0.00095 1.89739 A6 1.93338 0.00017 0.00149 0.00089 0.00238 1.93576 A7 1.96204 0.00016 -0.00130 0.00059 -0.00070 1.96133 A8 1.94545 -0.00006 0.00012 -0.00072 -0.00059 1.94486 A9 1.93444 -0.00004 0.00010 0.00049 0.00060 1.93504 A10 1.92506 -0.00007 0.00002 -0.00097 -0.00094 1.92412 A11 1.85022 -0.00003 0.00058 0.00059 0.00116 1.85138 A12 1.84051 0.00003 0.00060 0.00005 0.00065 1.84116 A13 2.17261 0.00029 0.00016 0.00059 0.00075 2.17337 A14 1.96146 -0.00003 -0.00021 0.00011 -0.00009 1.96137 A15 2.14902 -0.00026 0.00004 -0.00070 -0.00065 2.14836 A16 1.86281 0.00011 0.00048 -0.00030 0.00018 1.86300 A17 2.10853 0.00008 -0.00026 0.00065 0.00039 2.10892 A18 2.09470 -0.00010 0.00014 -0.00047 -0.00033 2.09437 A19 2.07985 0.00002 0.00013 -0.00017 -0.00005 2.07981 A20 2.10253 -0.00002 0.00001 -0.00006 -0.00005 2.10247 A21 2.08856 0.00007 -0.00028 0.00065 0.00037 2.08893 A22 2.09209 -0.00004 0.00027 -0.00059 -0.00032 2.09177 A23 2.09643 0.00003 -0.00008 0.00020 0.00012 2.09655 A24 2.08936 -0.00002 0.00004 -0.00007 -0.00003 2.08933 A25 2.09738 -0.00001 0.00004 -0.00013 -0.00009 2.09729 A26 2.08887 -0.00003 0.00007 -0.00015 -0.00008 2.08878 A27 2.09712 0.00001 -0.00008 0.00012 0.00003 2.09715 A28 2.09718 0.00002 0.00001 0.00004 0.00005 2.09723 A29 2.09807 -0.00003 -0.00006 -0.00009 -0.00014 2.09793 A30 2.09565 0.00004 0.00006 0.00011 0.00017 2.09583 A31 2.08945 -0.00001 0.00000 -0.00003 -0.00003 2.08942 A32 2.10059 0.00003 -0.00006 0.00027 0.00021 2.10080 A33 2.08188 0.00002 0.00030 0.00001 0.00031 2.08218 A34 2.10042 -0.00005 -0.00025 -0.00025 -0.00049 2.09993 A35 1.84576 -0.00018 -0.00045 0.00000 -0.00046 1.84530 D1 -3.01022 0.00000 -0.00615 0.00076 -0.00539 -3.01561 D2 -0.83846 -0.00002 -0.00699 -0.00063 -0.00762 -0.84608 D3 1.20583 -0.00004 -0.00610 -0.00070 -0.00680 1.19903 D4 1.16155 0.00010 -0.00564 0.00140 -0.00424 1.15732 D5 -2.94987 0.00008 -0.00647 0.00001 -0.00646 -2.95634 D6 -0.90558 0.00006 -0.00558 -0.00006 -0.00564 -0.91122 D7 -0.92365 -0.00017 -0.00638 -0.00051 -0.00689 -0.93054 D8 1.24811 -0.00019 -0.00722 -0.00190 -0.00912 1.23899 D9 -2.99078 -0.00022 -0.00633 -0.00197 -0.00830 -2.99909 D10 -1.65574 0.00003 -0.00702 0.00028 -0.00674 -1.66248 D11 1.47044 0.00005 -0.00593 0.00067 -0.00526 1.46518 D12 0.43419 -0.00009 -0.00776 0.00014 -0.00763 0.42656 D13 -2.72282 -0.00007 -0.00667 0.00053 -0.00614 -2.72896 D14 2.55289 0.00001 -0.00619 0.00049 -0.00571 2.54719 D15 -0.60412 0.00002 -0.00510 0.00088 -0.00422 -0.60834 D16 1.19736 0.00012 0.00474 0.00199 0.00674 1.20409 D17 -2.96240 -0.00001 0.00509 0.00053 0.00563 -2.95677 D18 -0.85362 -0.00003 0.00552 0.00016 0.00568 -0.84795 D19 -0.18262 -0.00004 0.00073 0.00229 0.00301 -0.17961 D20 2.94502 0.00002 0.00074 0.00269 0.00342 2.94845 D21 -2.36559 -0.00003 0.00148 0.00354 0.00502 -2.36058 D22 0.76205 0.00003 0.00150 0.00394 0.00543 0.76749 D23 1.93344 -0.00001 0.00046 0.00363 0.00409 1.93753 D24 -1.22210 0.00004 0.00048 0.00403 0.00451 -1.21760 D25 3.12569 0.00000 -0.00051 0.00191 0.00141 3.12710 D26 -0.02963 0.00006 -0.00049 0.00232 0.00183 -0.02780 D27 3.11908 0.00001 0.00106 0.00015 0.00121 3.12029 D28 -0.01819 0.00001 0.00129 -0.00013 0.00116 -0.01703 D29 -0.00722 0.00000 -0.00003 -0.00024 -0.00027 -0.00749 D30 3.13869 -0.00001 0.00021 -0.00052 -0.00031 3.13838 D31 -3.12214 -0.00002 -0.00117 -0.00013 -0.00130 -3.12344 D32 0.04519 -0.00004 -0.00069 -0.00148 -0.00216 0.04302 D33 0.00429 0.00000 -0.00010 0.00027 0.00017 0.00446 D34 -3.11157 -0.00002 0.00039 -0.00108 -0.00070 -3.11227 D35 0.00404 0.00001 0.00014 0.00010 0.00024 0.00428 D36 3.13908 0.00001 0.00022 0.00015 0.00037 3.13945 D37 3.14131 0.00001 -0.00010 0.00038 0.00028 3.14159 D38 -0.00685 0.00001 -0.00001 0.00043 0.00041 -0.00643 D39 0.00214 0.00000 -0.00011 0.00001 -0.00011 0.00203 D40 3.13710 0.00000 -0.00019 0.00009 -0.00010 3.13700 D41 -3.13287 -0.00001 -0.00020 -0.00004 -0.00024 -3.13311 D42 0.00210 -0.00001 -0.00028 0.00005 -0.00024 0.00186 D43 -0.00506 0.00000 -0.00001 0.00002 0.00001 -0.00505 D44 3.13168 0.00000 -0.00010 0.00004 -0.00006 3.13162 D45 -3.14002 0.00000 0.00007 -0.00006 0.00000 -3.14002 D46 -0.00328 0.00000 -0.00002 -0.00005 -0.00007 -0.00335 D47 0.00183 0.00000 0.00012 -0.00016 -0.00004 0.00179 D48 3.11742 0.00002 -0.00036 0.00121 0.00085 3.11826 D49 -3.13493 0.00001 0.00021 -0.00018 0.00003 -3.13490 D50 -0.01934 0.00003 -0.00027 0.00119 0.00092 -0.01843 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.026230 0.001800 NO RMS Displacement 0.005801 0.001200 NO Predicted change in Energy=-4.633472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049277 0.039895 -0.048832 2 6 0 0.044335 -0.049151 1.495722 3 6 0 1.445537 -0.009709 2.081842 4 8 0 2.468145 -0.098376 1.429746 5 8 0 1.437738 0.152321 3.414876 6 1 0 2.370398 0.152607 3.703615 7 1 0 -0.571966 0.734384 1.938102 8 35 0 -0.758532 -1.762796 2.103618 9 6 0 -1.349530 0.176520 -0.616561 10 6 0 -2.057881 -0.946865 -1.055783 11 6 0 -3.354915 -0.815329 -1.553618 12 6 0 -3.954609 0.442734 -1.621785 13 6 0 -3.249748 1.568851 -1.191851 14 6 0 -1.954918 1.437069 -0.690976 15 1 0 -1.397253 2.313589 -0.376436 16 1 0 -3.707101 2.553133 -1.250667 17 1 0 -4.963153 0.546367 -2.013390 18 1 0 -3.893314 -1.696084 -1.893423 19 1 0 -1.595199 -1.928635 -1.004694 20 1 0 0.519894 -0.874087 -0.434769 21 8 0 0.802543 1.189995 -0.410359 22 1 0 1.725404 0.984671 -0.178314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547127 0.000000 3 C 2.547896 1.519361 0.000000 4 O 2.838351 2.425207 1.216067 0.000000 5 O 3.733328 2.380192 1.342868 2.250629 0.000000 6 H 4.413748 3.213419 1.873997 2.289766 0.976333 7 H 2.194577 1.090622 2.155146 3.192834 2.560971 8 Br 2.921522 1.987640 2.816329 3.692674 3.195414 9 C 1.515797 2.540773 3.889532 4.340228 4.901218 10 C 2.535302 3.425694 4.795506 5.232848 5.780515 11 C 3.818941 4.630379 6.075354 6.581984 6.970782 12 C 4.320597 5.094346 6.563774 7.131368 7.384423 13 C 3.811530 4.548842 5.937559 6.507435 6.723170 14 C 2.526112 3.314742 4.620041 5.139897 5.478934 15 H 2.714674 3.341511 4.418404 4.901140 5.204066 16 H 4.676660 5.328021 6.650071 7.235245 7.348507 17 H 5.407444 6.143570 7.625709 8.215538 8.401949 18 H 4.686166 5.450117 6.866579 7.352842 7.746919 19 H 2.737349 3.531659 4.738676 5.078101 5.749929 20 H 1.098085 2.152551 2.817321 2.806034 4.088486 21 O 1.421563 2.396562 2.839683 2.796447 4.014059 22 H 1.928412 2.587891 2.485040 2.076178 3.699538 6 7 8 9 10 6 H 0.000000 7 H 3.480375 0.000000 8 Br 4.002369 2.509604 0.000000 9 C 5.701084 2.728026 3.392580 0.000000 10 C 6.593205 3.741375 3.512245 1.398810 0.000000 11 C 7.832918 4.726365 4.584133 2.425574 1.395507 12 C 8.273438 4.919363 5.381255 2.804957 2.418454 13 C 7.586657 4.202791 5.307178 2.424948 2.787093 14 C 6.298463 3.052601 4.413642 1.400363 2.413881 15 H 5.959182 2.920971 4.814099 2.151047 3.395364 16 H 8.200209 4.827542 6.210679 3.407128 3.874002 17 H 9.306995 5.910343 6.321457 3.891811 3.404021 18 H 8.601080 5.623087 5.080122 3.407031 2.152158 19 H 6.498130 4.098625 3.223215 2.154687 1.086535 20 H 4.648085 3.067549 2.977850 2.152108 2.652523 21 O 4.523177 2.759009 4.180432 2.387691 3.628328 22 H 4.022154 3.133652 4.350371 3.209421 4.337514 11 12 13 14 15 11 C 0.000000 12 C 1.395350 0.000000 13 C 2.413763 1.396357 0.000000 14 C 2.788806 2.419477 1.394570 0.000000 15 H 3.874058 3.404565 2.156680 1.085455 0.000000 16 H 3.400346 2.157029 1.086942 2.151510 2.481342 17 H 2.156858 1.086855 2.157813 3.404644 4.303293 18 H 1.086770 2.156869 3.400909 3.875551 4.960750 19 H 2.153455 3.401618 3.873624 3.399379 4.293058 20 H 4.033537 4.812921 4.555361 3.395848 3.720233 21 O 4.755293 4.965526 4.144311 2.782694 2.470368 22 H 5.562472 5.885563 5.110837 3.743295 3.399450 16 17 18 19 20 16 H 0.000000 17 H 2.487272 0.000000 18 H 4.301587 2.487475 0.000000 19 H 4.960532 4.299560 2.474925 0.000000 20 H 5.502637 5.879926 4.720143 2.431153 0.000000 21 O 4.785515 6.018904 5.707889 3.978473 2.083487 22 H 5.755182 6.949561 6.457401 4.494069 2.230248 21 22 21 O 0.000000 22 H 0.973486 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021413 0.941935 -0.640656 2 6 0 1.013939 0.316446 0.323923 3 6 0 2.415002 0.860000 0.100252 4 8 0 2.743037 1.552396 -0.844099 5 8 0 3.263601 0.504195 1.078300 6 1 0 4.133613 0.882135 0.847077 7 1 0 0.719380 0.449473 1.365553 8 35 0 1.136406 -1.648931 0.053722 9 6 0 -1.439797 0.530005 -0.299858 10 6 0 -2.046925 -0.552030 -0.945818 11 6 0 -3.344036 -0.940463 -0.608088 12 6 0 -4.048919 -0.246673 0.376188 13 6 0 -3.450967 0.839017 1.019262 14 6 0 -2.153404 1.225031 0.684378 15 1 0 -1.694727 2.081950 1.167615 16 1 0 -3.997471 1.389896 1.780385 17 1 0 -5.060743 -0.546044 0.636656 18 1 0 -3.804675 -1.781680 -1.119199 19 1 0 -1.502107 -1.095436 -1.712917 20 1 0 0.227655 0.612020 -1.657962 21 8 0 0.083231 2.354967 -0.525620 22 1 0 0.945046 2.588208 -0.913626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9706186 0.4038402 0.3183217 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1104.6725062197 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001344 -0.000165 0.000720 Ang= -0.18 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3145.75681712 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203870 0.000248152 -0.000086439 2 6 -0.000068920 -0.000175300 0.000128687 3 6 -0.000046637 0.000034387 -0.000116791 4 8 0.000030016 0.000011080 0.000007850 5 8 0.000040350 -0.000004748 0.000092992 6 1 -0.000001159 0.000000057 0.000004619 7 1 0.000039781 0.000021727 -0.000040338 8 35 -0.000000410 0.000037320 -0.000031622 9 6 -0.000043033 -0.000031072 -0.000017189 10 6 0.000016042 -0.000062255 -0.000003021 11 6 0.000001344 -0.000097628 -0.000022977 12 6 -0.000105392 0.000069327 -0.000037043 13 6 -0.000105517 0.000057349 -0.000009927 14 6 0.000113435 0.000032199 0.000050579 15 1 -0.000037517 -0.000024892 -0.000002453 16 1 0.000022863 -0.000026259 0.000001193 17 1 0.000033312 -0.000014593 0.000009815 18 1 0.000019478 0.000019944 0.000007348 19 1 -0.000003646 0.000016052 -0.000008607 20 1 -0.000046567 0.000009883 0.000019264 21 8 -0.000085635 -0.000143761 0.000006676 22 1 0.000023942 0.000023034 0.000047384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248152 RMS 0.000067711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150670 RMS 0.000031807 Search for a local minimum. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 DE= -7.53D-06 DEPred=-4.63D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 6.0088D-01 9.0404D-02 Trust test= 1.63D+00 RLast= 3.01D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 -1 1 1 0 Eigenvalues --- 0.00302 0.00430 0.00839 0.01553 0.01907 Eigenvalues --- 0.02374 0.02778 0.02810 0.02831 0.02851 Eigenvalues --- 0.02860 0.02861 0.02863 0.02865 0.04200 Eigenvalues --- 0.04958 0.05307 0.05811 0.06649 0.08147 Eigenvalues --- 0.10803 0.14483 0.15842 0.15961 0.16000 Eigenvalues --- 0.16000 0.16004 0.16039 0.16325 0.17810 Eigenvalues --- 0.18665 0.19721 0.21966 0.22002 0.23396 Eigenvalues --- 0.24149 0.24670 0.25253 0.28152 0.28860 Eigenvalues --- 0.30799 0.31787 0.32012 0.33195 0.33255 Eigenvalues --- 0.33326 0.33394 0.33810 0.39960 0.42028 Eigenvalues --- 0.50440 0.50550 0.53084 0.54306 0.56013 Eigenvalues --- 0.56611 0.56704 0.56921 0.59184 1.00809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.37361550D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04406 -0.03694 -0.00187 -0.01859 0.01334 Iteration 1 RMS(Cart)= 0.00131302 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92365 0.00005 -0.00018 0.00032 0.00014 2.92379 R2 2.86444 0.00009 0.00001 0.00033 0.00035 2.86479 R3 2.07508 -0.00003 -0.00001 -0.00009 -0.00010 2.07498 R4 2.68637 -0.00015 -0.00002 -0.00044 -0.00046 2.68590 R5 2.87118 0.00002 -0.00011 0.00010 -0.00001 2.87117 R6 2.06098 -0.00002 0.00002 -0.00007 -0.00006 2.06092 R7 3.75609 -0.00004 -0.00027 -0.00028 -0.00055 3.75555 R8 2.29803 0.00002 -0.00002 0.00004 0.00002 2.29805 R9 2.53765 0.00009 0.00010 0.00015 0.00025 2.53791 R10 1.84500 0.00000 0.00002 0.00001 0.00003 1.84503 R11 2.64337 0.00006 0.00000 0.00009 0.00010 2.64347 R12 2.64630 0.00002 -0.00002 0.00002 0.00000 2.64630 R13 2.63713 0.00004 -0.00001 0.00005 0.00004 2.63717 R14 2.05325 -0.00002 -0.00001 -0.00005 -0.00006 2.05319 R15 2.63683 0.00010 0.00002 0.00016 0.00018 2.63701 R16 2.05370 -0.00003 -0.00002 -0.00008 -0.00010 2.05360 R17 2.63873 0.00003 0.00000 0.00003 0.00004 2.63877 R18 2.05386 -0.00004 -0.00002 -0.00010 -0.00012 2.05374 R19 2.63535 0.00010 0.00001 0.00018 0.00019 2.63554 R20 2.05402 -0.00003 -0.00002 -0.00009 -0.00012 2.05391 R21 2.05121 -0.00004 0.00000 -0.00012 -0.00012 2.05109 R22 1.83962 0.00003 -0.00009 0.00004 -0.00004 1.83958 A1 1.95644 0.00000 0.00001 0.00001 0.00002 1.95647 A2 1.88004 -0.00002 -0.00007 -0.00028 -0.00035 1.87969 A3 1.87774 -0.00001 -0.00016 0.00032 0.00016 1.87790 A4 1.91653 -0.00003 -0.00001 -0.00045 -0.00046 1.91607 A5 1.89739 0.00004 0.00002 0.00037 0.00039 1.89778 A6 1.93576 0.00001 0.00022 0.00003 0.00025 1.93601 A7 1.96133 -0.00006 -0.00028 -0.00010 -0.00038 1.96095 A8 1.94486 -0.00001 -0.00005 -0.00040 -0.00045 1.94441 A9 1.93504 0.00000 0.00005 0.00019 0.00024 1.93527 A10 1.92412 0.00001 -0.00008 -0.00025 -0.00033 1.92379 A11 1.85138 0.00006 0.00026 0.00036 0.00062 1.85200 A12 1.84116 0.00001 0.00015 0.00026 0.00040 1.84156 A13 2.17337 0.00000 0.00000 0.00005 0.00005 2.17342 A14 1.96137 0.00005 -0.00002 0.00025 0.00023 1.96160 A15 2.14836 -0.00005 0.00002 -0.00030 -0.00028 2.14808 A16 1.86300 0.00001 -0.00008 0.00008 0.00000 1.86300 A17 2.10892 0.00001 0.00004 0.00006 0.00010 2.10902 A18 2.09437 0.00000 -0.00002 -0.00002 -0.00004 2.09433 A19 2.07981 0.00000 -0.00001 -0.00004 -0.00005 2.07975 A20 2.10247 0.00001 0.00001 0.00001 0.00001 2.10249 A21 2.08893 0.00000 0.00003 0.00004 0.00007 2.08900 A22 2.09177 -0.00001 -0.00004 -0.00004 -0.00008 2.09169 A23 2.09655 0.00001 0.00000 0.00006 0.00006 2.09661 A24 2.08933 -0.00001 0.00001 -0.00005 -0.00004 2.08929 A25 2.09729 0.00000 -0.00001 -0.00001 -0.00002 2.09726 A26 2.08878 -0.00002 0.00000 -0.00008 -0.00008 2.08870 A27 2.09715 0.00000 0.00000 -0.00001 -0.00001 2.09714 A28 2.09723 0.00002 0.00000 0.00009 0.00009 2.09733 A29 2.09793 0.00000 -0.00002 0.00001 0.00000 2.09793 A30 2.09583 0.00001 0.00001 0.00007 0.00009 2.09591 A31 2.08942 -0.00001 0.00000 -0.00009 -0.00009 2.08933 A32 2.10080 0.00001 0.00003 0.00004 0.00006 2.10087 A33 2.08218 0.00001 0.00005 0.00004 0.00009 2.08227 A34 2.09993 -0.00002 -0.00007 -0.00008 -0.00015 2.09978 A35 1.84530 0.00001 0.00009 0.00000 0.00009 1.84539 D1 -3.01561 -0.00001 -0.00092 -0.00043 -0.00135 -3.01696 D2 -0.84608 -0.00005 -0.00128 -0.00114 -0.00241 -0.84849 D3 1.19903 -0.00004 -0.00109 -0.00095 -0.00204 1.19699 D4 1.15732 0.00003 -0.00086 0.00031 -0.00056 1.15676 D5 -2.95634 -0.00001 -0.00122 -0.00040 -0.00162 -2.95796 D6 -0.91122 0.00000 -0.00104 -0.00022 -0.00126 -0.91248 D7 -0.93054 0.00003 -0.00099 0.00024 -0.00075 -0.93129 D8 1.23899 0.00000 -0.00135 -0.00046 -0.00181 1.23717 D9 -2.99909 0.00000 -0.00117 -0.00028 -0.00145 -3.00053 D10 -1.66248 0.00002 -0.00103 0.00094 -0.00009 -1.66257 D11 1.46518 0.00001 -0.00086 0.00077 -0.00009 1.46509 D12 0.42656 -0.00002 -0.00111 0.00029 -0.00082 0.42574 D13 -2.72896 -0.00002 -0.00095 0.00012 -0.00082 -2.72978 D14 2.54719 0.00000 -0.00084 0.00029 -0.00055 2.54664 D15 -0.60834 0.00000 -0.00067 0.00012 -0.00055 -0.60889 D16 1.20409 -0.00004 0.00059 -0.00184 -0.00125 1.20285 D17 -2.95677 -0.00002 0.00052 -0.00142 -0.00090 -2.95767 D18 -0.84795 -0.00002 0.00065 -0.00171 -0.00106 -0.84900 D19 -0.17961 -0.00001 -0.00016 0.00189 0.00173 -0.17788 D20 2.94845 -0.00001 -0.00003 0.00182 0.00179 2.95023 D21 -2.36058 0.00003 0.00017 0.00268 0.00285 -2.35773 D22 0.76749 0.00004 0.00030 0.00260 0.00291 0.77039 D23 1.93753 -0.00001 -0.00010 0.00231 0.00221 1.93974 D24 -1.21760 -0.00001 0.00003 0.00223 0.00226 -1.21533 D25 3.12710 0.00000 0.00018 0.00011 0.00028 3.12738 D26 -0.02780 0.00000 0.00031 0.00004 0.00034 -0.02746 D27 3.12029 0.00000 0.00018 -0.00010 0.00007 3.12036 D28 -0.01703 0.00000 0.00017 -0.00014 0.00003 -0.01700 D29 -0.00749 0.00000 0.00001 0.00006 0.00007 -0.00742 D30 3.13838 0.00000 0.00000 0.00003 0.00003 3.13841 D31 -3.12344 0.00000 -0.00018 0.00009 -0.00009 -3.12352 D32 0.04302 0.00000 -0.00027 0.00002 -0.00025 0.04277 D33 0.00446 0.00000 -0.00001 -0.00008 -0.00009 0.00437 D34 -3.11227 0.00000 -0.00010 -0.00014 -0.00025 -3.11252 D35 0.00428 0.00000 0.00000 0.00002 0.00002 0.00431 D36 3.13945 0.00000 0.00003 0.00004 0.00007 3.13951 D37 3.14159 0.00000 0.00001 0.00006 0.00007 -3.14153 D38 -0.00643 0.00000 0.00004 0.00007 0.00011 -0.00632 D39 0.00203 0.00000 -0.00001 -0.00010 -0.00011 0.00192 D40 3.13700 0.00000 0.00001 -0.00007 -0.00006 3.13693 D41 -3.13311 0.00000 -0.00004 -0.00011 -0.00015 -3.13326 D42 0.00186 0.00000 -0.00003 -0.00008 -0.00011 0.00175 D43 -0.00505 0.00000 0.00001 0.00009 0.00009 -0.00496 D44 3.13162 0.00000 0.00002 -0.00013 -0.00011 3.13151 D45 -3.14002 0.00000 -0.00001 0.00006 0.00005 -3.13997 D46 -0.00335 0.00000 0.00000 -0.00016 -0.00015 -0.00350 D47 0.00179 0.00000 0.00000 0.00000 0.00000 0.00179 D48 3.11826 0.00000 0.00009 0.00007 0.00017 3.11843 D49 -3.13490 0.00001 -0.00001 0.00022 0.00021 -3.13469 D50 -0.01843 0.00001 0.00008 0.00029 0.00037 -0.01805 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.005415 0.001800 NO RMS Displacement 0.001313 0.001200 NO Predicted change in Energy=-4.175058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049338 0.040616 -0.048562 2 6 0 0.044320 -0.048234 1.496079 3 6 0 1.445783 -0.010101 2.081649 4 8 0 2.468124 -0.098152 1.429031 5 8 0 1.438917 0.149938 3.415063 6 1 0 2.371794 0.149741 3.703160 7 1 0 -0.570408 0.736785 1.937945 8 35 0 -0.761266 -1.760049 2.104584 9 6 0 -1.349629 0.176727 -0.616507 10 6 0 -2.057663 -0.946897 -1.055790 11 6 0 -3.354676 -0.815722 -1.553836 12 6 0 -3.954788 0.442238 -1.622229 13 6 0 -3.250285 1.568547 -1.192145 14 6 0 -1.955411 1.437082 -0.691024 15 1 0 -1.398245 2.313766 -0.376286 16 1 0 -3.707712 2.552716 -1.251152 17 1 0 -4.963220 0.545513 -2.014035 18 1 0 -3.892760 -1.696624 -1.893586 19 1 0 -1.594808 -1.928546 -1.004650 20 1 0 0.519572 -0.873713 -0.433990 21 8 0 0.802760 1.190223 -0.410367 22 1 0 1.725414 0.985247 -0.177288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547202 0.000000 3 C 2.547631 1.519356 0.000000 4 O 2.837792 2.425245 1.216077 0.000000 5 O 3.733574 2.380477 1.343002 2.250586 0.000000 6 H 4.413743 3.213648 1.874125 2.289627 0.976350 7 H 2.194299 1.090592 2.154882 3.191989 2.561963 8 Br 2.921559 1.987350 2.816720 3.694217 3.194717 9 C 1.515981 2.541008 3.889637 4.339934 4.902067 10 C 2.535576 3.426072 4.795336 5.232347 5.780800 11 C 3.819225 4.630789 6.075375 6.581597 6.971442 12 C 4.320967 5.094829 6.564259 7.131341 7.385920 13 C 3.811807 4.549171 5.938258 6.507585 6.725134 14 C 2.526242 3.314893 4.620625 5.139966 5.480708 15 H 2.714796 3.341525 4.419309 4.901564 5.206339 16 H 4.676783 5.328224 6.650873 7.235430 7.350830 17 H 5.407749 6.144013 7.626182 8.215467 8.403508 18 H 4.686391 5.450470 6.866360 7.352262 7.747150 19 H 2.737685 3.532132 4.738234 5.077456 5.749560 20 H 1.098030 2.152312 2.816404 2.805209 4.087575 21 O 1.421318 2.396570 2.839788 2.795843 4.015072 22 H 1.928245 2.587338 2.484292 2.075003 3.699299 6 7 8 9 10 6 H 0.000000 7 H 3.480970 0.000000 8 Br 4.002351 2.509656 0.000000 9 C 5.701687 2.728750 3.391402 0.000000 10 C 6.593202 3.742882 3.511385 1.398862 0.000000 11 C 7.833300 4.728104 4.582747 2.425646 1.395529 12 C 8.274718 4.920938 5.379385 2.805143 2.418602 13 C 7.588464 4.203693 5.305015 2.425080 2.787185 14 C 6.300064 3.052889 4.411695 1.400364 2.413891 15 H 5.961382 2.920248 4.812113 2.151048 3.395363 16 H 8.202432 4.828108 6.208257 3.407148 3.874032 17 H 9.308350 5.911982 6.319419 3.891931 3.404084 18 H 8.601004 5.624956 5.078941 3.407036 2.152109 19 H 6.497436 4.100274 3.223432 2.154749 1.086501 20 H 4.646955 3.067219 2.978338 2.151894 2.652194 21 O 4.523890 2.757856 4.180343 2.387979 3.628481 22 H 4.021661 3.131572 4.350537 3.209752 4.337813 11 12 13 14 15 11 C 0.000000 12 C 1.395448 0.000000 13 C 2.413805 1.396377 0.000000 14 C 2.788819 2.419580 1.394669 0.000000 15 H 3.874009 3.404542 2.156625 1.085389 0.000000 16 H 3.400386 2.157049 1.086881 2.151497 2.481155 17 H 2.156886 1.086790 2.157834 3.404727 4.303254 18 H 1.086716 2.156899 3.400902 3.875511 4.960649 19 H 2.153397 3.401695 3.873682 3.399389 4.293098 20 H 4.033264 4.812851 4.555354 3.395789 3.720400 21 O 4.755588 4.966121 4.145055 2.783382 2.471424 22 H 5.562885 5.886205 5.111531 3.743869 3.400266 16 17 18 19 20 16 H 0.000000 17 H 2.487399 0.000000 18 H 4.301610 2.487483 0.000000 19 H 4.960527 4.299538 2.474789 0.000000 20 H 5.502554 5.879775 4.719775 2.430829 0.000000 21 O 4.786196 6.019463 5.708041 3.978470 2.083407 22 H 5.755780 6.950168 6.457708 4.494284 2.230624 21 22 21 O 0.000000 22 H 0.973464 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020680 0.943256 -0.639612 2 6 0 1.014641 0.316206 0.324106 3 6 0 2.415875 0.858987 0.099661 4 8 0 2.743282 1.553136 -0.843634 5 8 0 3.265839 0.500372 1.075678 6 1 0 4.135735 0.878353 0.844008 7 1 0 0.720858 0.450012 1.365825 8 35 0 1.134595 -1.649027 0.053869 9 6 0 -1.439287 0.530851 -0.299503 10 6 0 -2.046614 -0.550108 -0.947188 11 6 0 -3.343833 -0.938835 -0.610121 12 6 0 -4.048767 -0.246434 0.375234 13 6 0 -3.450580 0.838096 1.020086 14 6 0 -2.152830 1.224388 0.685831 15 1 0 -1.694078 2.080299 1.170633 16 1 0 -3.996944 1.388010 1.781920 17 1 0 -5.060616 -0.546027 0.635075 18 1 0 -3.804516 -1.779177 -1.122515 19 1 0 -1.501956 -1.092432 -1.715118 20 1 0 0.228222 0.614041 -1.657127 21 8 0 0.084406 2.355893 -0.523173 22 1 0 0.946687 2.589222 -0.910033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9707873 0.4038926 0.3183510 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1104.7047363001 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 -0.000019 0.000197 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3145.75681807 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043586 0.000089133 -0.000069821 2 6 -0.000032348 -0.000071798 0.000063324 3 6 0.000014376 -0.000002787 0.000055004 4 8 0.000016918 0.000015179 -0.000010983 5 8 0.000011892 -0.000003610 -0.000005474 6 1 -0.000017707 -0.000003616 -0.000012528 7 1 -0.000002276 0.000019095 -0.000001433 8 35 0.000007879 0.000014153 -0.000009543 9 6 0.000005600 0.000017338 0.000007185 10 6 0.000001152 -0.000007541 -0.000010683 11 6 0.000012485 -0.000012221 -0.000003556 12 6 -0.000001235 0.000025295 0.000002838 13 6 -0.000030645 -0.000009429 -0.000007154 14 6 0.000025592 -0.000009261 0.000017802 15 1 0.000000409 0.000010704 0.000004469 16 1 -0.000003858 0.000006791 0.000004583 17 1 -0.000005778 -0.000007129 -0.000003994 18 1 0.000001650 -0.000008441 -0.000007890 19 1 0.000014417 -0.000002116 -0.000003905 20 1 0.000000638 -0.000016916 -0.000015729 21 8 -0.000112628 -0.000042715 -0.000025026 22 1 0.000049880 -0.000000108 0.000032515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112628 RMS 0.000028539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079077 RMS 0.000015090 Search for a local minimum. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 DE= -9.48D-07 DEPred=-4.18D-07 R= 2.27D+00 Trust test= 2.27D+00 RLast= 7.99D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 -1 1 0 -1 1 1 0 Eigenvalues --- 0.00285 0.00391 0.00812 0.01461 0.01909 Eigenvalues --- 0.02368 0.02785 0.02815 0.02832 0.02849 Eigenvalues --- 0.02856 0.02860 0.02864 0.02865 0.03855 Eigenvalues --- 0.05070 0.05465 0.05815 0.06697 0.08175 Eigenvalues --- 0.10793 0.14214 0.15854 0.15964 0.15981 Eigenvalues --- 0.16000 0.16000 0.16100 0.16463 0.17768 Eigenvalues --- 0.18879 0.19783 0.21969 0.22004 0.23481 Eigenvalues --- 0.24325 0.24653 0.25319 0.28014 0.28933 Eigenvalues --- 0.30811 0.31907 0.32299 0.33196 0.33268 Eigenvalues --- 0.33337 0.33431 0.34858 0.39626 0.42079 Eigenvalues --- 0.50406 0.50533 0.53196 0.54609 0.55943 Eigenvalues --- 0.56499 0.56721 0.57061 0.60568 1.00762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.00383156D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23881 -0.23674 -0.00390 0.00198 -0.00015 Iteration 1 RMS(Cart)= 0.00048580 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92379 0.00008 0.00004 0.00031 0.00034 2.92413 R2 2.86479 -0.00002 0.00008 -0.00004 0.00004 2.86482 R3 2.07498 0.00002 -0.00003 0.00010 0.00008 2.07505 R4 2.68590 -0.00008 -0.00011 -0.00025 -0.00036 2.68554 R5 2.87117 0.00004 0.00000 0.00007 0.00007 2.87124 R6 2.06092 0.00002 -0.00001 0.00007 0.00006 2.06098 R7 3.75555 -0.00002 -0.00013 -0.00017 -0.00030 3.75525 R8 2.29805 0.00002 0.00000 0.00004 0.00004 2.29809 R9 2.53791 -0.00002 0.00006 -0.00005 0.00001 2.53791 R10 1.84503 -0.00002 0.00001 -0.00004 -0.00003 1.84500 R11 2.64347 0.00001 0.00002 0.00001 0.00003 2.64350 R12 2.64630 0.00000 0.00000 -0.00002 -0.00002 2.64628 R13 2.63717 0.00000 0.00001 -0.00001 0.00000 2.63716 R14 2.05319 0.00001 -0.00002 0.00002 0.00001 2.05319 R15 2.63701 0.00003 0.00004 0.00004 0.00008 2.63710 R16 2.05360 0.00001 -0.00003 0.00003 0.00001 2.05360 R17 2.63877 0.00000 0.00001 -0.00002 -0.00001 2.63876 R18 2.05374 0.00001 -0.00003 0.00003 0.00000 2.05373 R19 2.63554 0.00003 0.00004 0.00004 0.00009 2.63563 R20 2.05391 0.00001 -0.00003 0.00004 0.00001 2.05391 R21 2.05109 0.00001 -0.00003 0.00004 0.00001 2.05110 R22 1.83958 0.00006 -0.00001 0.00009 0.00008 1.83966 A1 1.95647 0.00000 0.00000 -0.00010 -0.00010 1.95637 A2 1.87969 0.00000 -0.00008 0.00009 0.00001 1.87970 A3 1.87790 0.00002 0.00004 0.00014 0.00018 1.87808 A4 1.91607 0.00000 -0.00011 -0.00001 -0.00012 1.91595 A5 1.89778 -0.00002 0.00009 -0.00024 -0.00015 1.89762 A6 1.93601 0.00000 0.00007 0.00014 0.00020 1.93621 A7 1.96095 0.00001 -0.00008 0.00007 -0.00001 1.96094 A8 1.94441 -0.00001 -0.00011 -0.00014 -0.00025 1.94416 A9 1.93527 0.00000 0.00005 0.00009 0.00014 1.93542 A10 1.92379 -0.00001 -0.00007 -0.00015 -0.00022 1.92357 A11 1.85200 0.00000 0.00014 0.00008 0.00023 1.85223 A12 1.84156 0.00000 0.00009 0.00006 0.00015 1.84171 A13 2.17342 0.00000 0.00002 -0.00003 -0.00001 2.17341 A14 1.96160 0.00001 0.00005 0.00002 0.00008 1.96167 A15 2.14808 0.00000 -0.00007 0.00000 -0.00007 2.14802 A16 1.86300 -0.00002 0.00000 -0.00016 -0.00015 1.86284 A17 2.10902 -0.00001 0.00002 0.00001 0.00003 2.10905 A18 2.09433 0.00000 -0.00001 -0.00004 -0.00005 2.09428 A19 2.07975 0.00001 -0.00001 0.00004 0.00002 2.07978 A20 2.10249 0.00000 0.00000 -0.00003 -0.00003 2.10246 A21 2.08900 -0.00001 0.00002 -0.00001 0.00001 2.08901 A22 2.09169 0.00001 -0.00002 0.00004 0.00002 2.09171 A23 2.09661 0.00000 0.00002 0.00001 0.00002 2.09664 A24 2.08929 0.00000 -0.00001 -0.00001 -0.00002 2.08927 A25 2.09726 0.00000 -0.00001 0.00000 0.00000 2.09726 A26 2.08870 0.00000 -0.00002 0.00000 -0.00002 2.08868 A27 2.09714 0.00000 0.00000 -0.00003 -0.00003 2.09711 A28 2.09733 0.00000 0.00002 0.00003 0.00005 2.09738 A29 2.09793 0.00000 0.00000 -0.00001 -0.00001 2.09792 A30 2.09591 0.00001 0.00002 0.00004 0.00006 2.09597 A31 2.08933 0.00000 -0.00002 -0.00003 -0.00005 2.08928 A32 2.10087 0.00000 0.00001 -0.00001 0.00000 2.10087 A33 2.08227 0.00000 0.00002 0.00001 0.00003 2.08231 A34 2.09978 0.00000 -0.00003 0.00000 -0.00003 2.09975 A35 1.84539 0.00000 0.00002 0.00000 0.00002 1.84541 D1 -3.01696 0.00001 -0.00041 0.00042 0.00002 -3.01694 D2 -0.84849 0.00000 -0.00065 0.00017 -0.00048 -0.84897 D3 1.19699 0.00000 -0.00057 0.00021 -0.00036 1.19663 D4 1.15676 0.00001 -0.00021 0.00044 0.00023 1.15699 D5 -2.95796 0.00000 -0.00045 0.00018 -0.00027 -2.95823 D6 -0.91248 0.00000 -0.00037 0.00022 -0.00015 -0.91263 D7 -0.93129 0.00000 -0.00027 0.00015 -0.00012 -0.93141 D8 1.23717 -0.00001 -0.00051 -0.00010 -0.00061 1.23656 D9 -3.00053 -0.00001 -0.00043 -0.00006 -0.00049 -3.00103 D10 -1.66257 0.00000 0.00001 0.00002 0.00003 -1.66254 D11 1.46509 0.00000 0.00001 0.00014 0.00015 1.46524 D12 0.42574 0.00000 -0.00017 0.00006 -0.00011 0.42563 D13 -2.72978 0.00000 -0.00018 0.00018 0.00001 -2.72978 D14 2.54664 -0.00001 -0.00010 0.00007 -0.00004 2.54660 D15 -0.60889 -0.00001 -0.00011 0.00019 0.00008 -0.60881 D16 1.20285 -0.00001 -0.00031 -0.00087 -0.00118 1.20166 D17 -2.95767 -0.00001 -0.00023 -0.00106 -0.00129 -2.95895 D18 -0.84900 -0.00002 -0.00027 -0.00114 -0.00141 -0.85041 D19 -0.17788 0.00000 0.00042 0.00091 0.00133 -0.17655 D20 2.95023 -0.00001 0.00039 0.00076 0.00115 2.95139 D21 -2.35773 0.00001 0.00068 0.00116 0.00184 -2.35589 D22 0.77039 0.00000 0.00065 0.00101 0.00166 0.77205 D23 1.93974 0.00001 0.00053 0.00112 0.00165 1.94139 D24 -1.21533 0.00000 0.00050 0.00097 0.00147 -1.21386 D25 3.12738 0.00000 0.00008 0.00015 0.00023 3.12761 D26 -0.02746 0.00000 0.00005 0.00000 0.00005 -0.02741 D27 3.12036 0.00000 0.00001 0.00003 0.00004 3.12040 D28 -0.01700 0.00000 0.00001 0.00002 0.00002 -0.01697 D29 -0.00742 0.00000 0.00002 -0.00009 -0.00007 -0.00749 D30 3.13841 0.00000 0.00001 -0.00010 -0.00009 3.13832 D31 -3.12352 0.00000 -0.00002 -0.00004 -0.00006 -3.12358 D32 0.04277 0.00000 -0.00005 -0.00001 -0.00006 0.04272 D33 0.00437 0.00000 -0.00002 0.00008 0.00006 0.00443 D34 -3.11252 0.00000 -0.00006 0.00011 0.00006 -3.11246 D35 0.00431 0.00000 0.00001 0.00004 0.00004 0.00435 D36 3.13951 0.00000 0.00002 0.00003 0.00005 3.13956 D37 -3.14153 0.00000 0.00002 0.00005 0.00006 -3.14147 D38 -0.00632 0.00000 0.00003 0.00004 0.00007 -0.00625 D39 0.00192 0.00000 -0.00003 0.00003 0.00001 0.00193 D40 3.13693 0.00000 -0.00002 -0.00001 -0.00003 3.13691 D41 -3.13326 0.00000 -0.00004 0.00003 0.00000 -3.13326 D42 0.00175 0.00000 -0.00003 -0.00001 -0.00004 0.00172 D43 -0.00496 0.00000 0.00002 -0.00004 -0.00002 -0.00498 D44 3.13151 0.00000 -0.00003 -0.00009 -0.00012 3.13139 D45 -3.13997 0.00000 0.00001 0.00000 0.00001 -3.13996 D46 -0.00350 0.00000 -0.00004 -0.00004 -0.00008 -0.00358 D47 0.00179 0.00000 0.00000 -0.00001 -0.00001 0.00178 D48 3.11843 0.00000 0.00004 -0.00005 -0.00001 3.11842 D49 -3.13469 0.00000 0.00005 0.00003 0.00009 -3.13461 D50 -0.01805 0.00000 0.00009 0.00000 0.00008 -0.01797 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002775 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-9.494357D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049416 0.040608 -0.048704 2 6 0 0.044363 -0.048210 1.496121 3 6 0 1.445852 -0.009990 2.081725 4 8 0 2.468241 -0.096684 1.428961 5 8 0 1.439028 0.148664 3.415309 6 1 0 2.371968 0.148817 3.703151 7 1 0 -0.570090 0.737209 1.937732 8 35 0 -0.761680 -1.759534 2.104889 9 6 0 -1.349618 0.176656 -0.616551 10 6 0 -2.057694 -0.946998 -1.055743 11 6 0 -3.354726 -0.815801 -1.553729 12 6 0 -3.954825 0.442209 -1.622212 13 6 0 -3.250252 1.568522 -1.192275 14 6 0 -1.955323 1.437028 -0.691178 15 1 0 -1.398115 2.313738 -0.376566 16 1 0 -3.707551 2.552746 -1.251422 17 1 0 -4.963265 0.545441 -2.014005 18 1 0 -3.892859 -1.696723 -1.893364 19 1 0 -1.594846 -1.928653 -1.004590 20 1 0 0.519510 -0.873845 -0.434123 21 8 0 0.802514 1.190124 -0.410717 22 1 0 1.725103 0.985780 -0.176648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547384 0.000000 3 C 2.547807 1.519396 0.000000 4 O 2.837791 2.425293 1.216098 0.000000 5 O 3.733910 2.380574 1.343006 2.250568 0.000000 6 H 4.413883 3.213649 1.874015 2.289427 0.976335 7 H 2.194304 1.090622 2.154777 3.191502 2.562455 8 Br 2.921703 1.987192 2.816849 3.695178 3.193984 9 C 1.516000 2.541089 3.889753 4.339918 4.902369 10 C 2.535628 3.426146 4.795469 5.232674 5.780817 11 C 3.819256 4.630830 6.075476 6.581832 6.971485 12 C 4.321013 5.094901 6.564369 7.131328 7.386233 13 C 3.811835 4.549262 5.938364 6.507300 6.725710 14 C 2.526210 3.314959 4.620697 5.139570 5.481308 15 H 2.714768 3.341631 4.419395 4.900896 5.207230 16 H 4.676769 5.328304 6.650943 7.234939 7.351548 17 H 5.407794 6.144083 7.626289 8.215451 8.403823 18 H 4.686429 5.450497 6.866457 7.352657 7.747030 19 H 2.737756 3.532228 4.738402 5.078087 5.749361 20 H 1.098071 2.152505 2.816708 2.805818 4.087685 21 O 1.421125 2.396726 2.840145 2.795521 4.016001 22 H 1.928120 2.586925 2.483906 2.074118 3.699292 6 7 8 9 10 6 H 0.000000 7 H 3.481180 0.000000 8 Br 4.001998 2.509657 0.000000 9 C 5.701824 2.728781 3.391274 0.000000 10 C 6.593162 3.743049 3.511333 1.398878 0.000000 11 C 7.833281 4.728249 4.582576 2.425640 1.395527 12 C 8.274894 4.921042 5.379138 2.805169 2.418655 13 C 7.588814 4.203723 5.304737 2.425110 2.787235 14 C 6.300401 3.052832 4.411438 1.400352 2.413912 15 H 5.961920 2.920110 4.811883 2.151062 3.395398 16 H 8.202878 4.828098 6.207958 3.407156 3.874084 17 H 9.308535 5.912105 6.319139 3.891957 3.404113 18 H 8.600874 5.625132 5.078804 3.407033 2.152098 19 H 6.497255 4.100513 3.223605 2.154771 1.086504 20 H 4.646985 3.067315 2.978670 2.151853 2.652120 21 O 4.524534 2.757606 4.180366 2.387710 3.628242 22 H 4.021415 3.130544 4.350431 3.209689 4.337971 11 12 13 14 15 11 C 0.000000 12 C 1.395492 0.000000 13 C 2.413826 1.396370 0.000000 14 C 2.788828 2.419607 1.394715 0.000000 15 H 3.874023 3.404559 2.156650 1.085395 0.000000 16 H 3.400438 2.157080 1.086884 2.151512 2.481127 17 H 2.156903 1.086789 2.157858 3.404778 4.303298 18 H 1.086721 2.156940 3.400925 3.875524 4.960667 19 H 2.153409 3.401756 3.873735 3.399409 4.293135 20 H 4.033186 4.812819 4.555332 3.395734 3.720388 21 O 4.755298 4.965821 4.144748 2.783035 2.471123 22 H 5.562976 5.886145 5.111286 3.743514 3.399696 16 17 18 19 20 16 H 0.000000 17 H 2.487493 0.000000 18 H 4.301675 2.487494 0.000000 19 H 4.960583 4.299571 2.474787 0.000000 20 H 5.502503 5.879730 4.719694 2.430752 0.000000 21 O 4.785834 6.019166 5.707771 3.978290 2.083413 22 H 5.755367 6.950111 6.457896 4.494604 2.231133 21 22 21 O 0.000000 22 H 0.973506 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020681 0.943525 -0.639610 2 6 0 1.014784 0.316074 0.323986 3 6 0 2.416040 0.858968 0.099686 4 8 0 2.743094 1.554553 -0.842700 5 8 0 3.266452 0.498896 1.074782 6 1 0 4.136155 0.877331 0.843191 7 1 0 0.721035 0.450088 1.365720 8 35 0 1.134431 -1.649021 0.053766 9 6 0 -1.439246 0.530919 -0.299482 10 6 0 -2.046606 -0.549890 -0.947422 11 6 0 -3.343788 -0.938715 -0.610332 12 6 0 -4.048698 -0.246546 0.375265 13 6 0 -3.450490 0.837850 1.020309 14 6 0 -2.152725 1.224239 0.686033 15 1 0 -1.693979 2.080067 1.171001 16 1 0 -3.996798 1.387684 1.782246 17 1 0 -5.060526 -0.546244 0.635063 18 1 0 -3.804481 -1.778960 -1.122887 19 1 0 -1.502010 -1.091985 -1.715562 20 1 0 0.228069 0.614468 -1.657257 21 8 0 0.084086 2.355958 -0.522757 22 1 0 0.946842 2.589497 -0.908538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9708033 0.4039055 0.3183419 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1104.7081205098 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000015 0.000008 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3145.75681828 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030100 0.000012845 -0.000020228 2 6 -0.000006309 -0.000018542 0.000010214 3 6 0.000005123 0.000003135 0.000048654 4 8 0.000002931 0.000008223 -0.000000439 5 8 0.000009086 -0.000007136 -0.000032367 6 1 -0.000003693 -0.000001793 0.000006140 7 1 -0.000005446 0.000000632 -0.000001029 8 35 0.000001960 -0.000003437 -0.000011208 9 6 0.000005032 0.000003549 0.000007696 10 6 -0.000004261 0.000008641 -0.000006915 11 6 0.000002650 0.000004831 -0.000003785 12 6 0.000016243 -0.000002395 0.000005098 13 6 0.000001294 -0.000012383 -0.000000721 14 6 -0.000013112 -0.000002706 0.000007335 15 1 -0.000000333 0.000003655 0.000003346 16 1 -0.000008610 0.000001956 0.000006558 17 1 -0.000005881 -0.000003963 -0.000003158 18 1 0.000001384 -0.000004345 -0.000009117 19 1 0.000012628 -0.000000365 -0.000002219 20 1 0.000008548 -0.000000481 -0.000001894 21 8 -0.000016198 0.000004731 -0.000013638 22 1 0.000027065 0.000005348 0.000011676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048654 RMS 0.000011509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029544 RMS 0.000006883 Search for a local minimum. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 11 DE= -2.14D-07 DEPred=-9.49D-08 R= 2.25D+00 Trust test= 2.25D+00 RLast= 4.61D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 -1 1 0 -1 1 1 0 Eigenvalues --- 0.00283 0.00383 0.00730 0.01489 0.01910 Eigenvalues --- 0.02357 0.02782 0.02818 0.02831 0.02851 Eigenvalues --- 0.02859 0.02863 0.02864 0.02867 0.03740 Eigenvalues --- 0.05053 0.05501 0.05813 0.06872 0.08228 Eigenvalues --- 0.10728 0.14163 0.15837 0.15956 0.15991 Eigenvalues --- 0.16000 0.16012 0.16280 0.16511 0.17788 Eigenvalues --- 0.19055 0.19729 0.22004 0.22081 0.23478 Eigenvalues --- 0.24375 0.24972 0.25290 0.27597 0.29012 Eigenvalues --- 0.30799 0.31911 0.32463 0.33195 0.33271 Eigenvalues --- 0.33337 0.33453 0.35167 0.40031 0.41690 Eigenvalues --- 0.50412 0.50593 0.53202 0.53764 0.55954 Eigenvalues --- 0.56599 0.56736 0.57533 0.60420 1.00729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.14437 -0.11955 -0.05002 0.02457 0.00063 Iteration 1 RMS(Cart)= 0.00020494 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92413 0.00002 0.00007 0.00004 0.00011 2.92424 R2 2.86482 -0.00001 0.00001 -0.00003 -0.00001 2.86481 R3 2.07505 0.00001 0.00002 0.00001 0.00003 2.07508 R4 2.68554 0.00001 -0.00005 0.00000 -0.00004 2.68550 R5 2.87124 0.00002 0.00003 0.00005 0.00008 2.87132 R6 2.06098 0.00000 0.00001 0.00001 0.00002 2.06100 R7 3.75525 0.00000 0.00002 -0.00008 -0.00007 3.75518 R8 2.29809 0.00000 0.00001 0.00000 0.00001 2.29810 R9 2.53791 -0.00003 -0.00001 -0.00004 -0.00005 2.53786 R10 1.84500 0.00000 -0.00001 0.00001 0.00000 1.84500 R11 2.64350 0.00000 0.00000 0.00000 0.00000 2.64350 R12 2.64628 0.00000 0.00000 0.00000 0.00000 2.64628 R13 2.63716 0.00000 0.00000 -0.00001 0.00000 2.63716 R14 2.05319 0.00001 0.00001 0.00000 0.00001 2.05320 R15 2.63710 -0.00001 0.00001 -0.00001 0.00000 2.63710 R16 2.05360 0.00001 0.00001 0.00000 0.00001 2.05362 R17 2.63876 -0.00001 0.00000 -0.00001 -0.00001 2.63875 R18 2.05373 0.00001 0.00001 0.00001 0.00001 2.05375 R19 2.63563 0.00000 0.00001 0.00000 0.00001 2.63564 R20 2.05391 0.00001 0.00001 0.00000 0.00001 2.05393 R21 2.05110 0.00000 0.00001 0.00000 0.00001 2.05111 R22 1.83966 0.00003 0.00003 0.00003 0.00006 1.83972 A1 1.95637 -0.00001 -0.00001 -0.00009 -0.00009 1.95628 A2 1.87970 0.00000 0.00000 -0.00007 -0.00007 1.87963 A3 1.87808 0.00001 0.00004 0.00009 0.00012 1.87821 A4 1.91595 0.00001 -0.00001 0.00000 -0.00001 1.91594 A5 1.89762 0.00000 0.00001 0.00004 0.00005 1.89767 A6 1.93621 -0.00001 -0.00002 0.00002 0.00000 1.93621 A7 1.96094 0.00002 0.00001 0.00008 0.00009 1.96104 A8 1.94416 -0.00001 -0.00003 -0.00006 -0.00009 1.94407 A9 1.93542 -0.00001 0.00001 -0.00007 -0.00006 1.93536 A10 1.92357 -0.00001 -0.00001 -0.00003 -0.00004 1.92353 A11 1.85223 0.00000 0.00002 0.00006 0.00008 1.85231 A12 1.84171 0.00000 0.00001 0.00001 0.00002 1.84174 A13 2.17341 0.00000 -0.00002 0.00001 -0.00001 2.17340 A14 1.96167 0.00001 0.00002 0.00002 0.00004 1.96172 A15 2.14802 0.00000 0.00000 -0.00003 -0.00003 2.14798 A16 1.86284 0.00001 -0.00003 0.00007 0.00005 1.86289 A17 2.10905 -0.00001 0.00000 -0.00004 -0.00004 2.10901 A18 2.09428 0.00001 0.00000 0.00004 0.00004 2.09431 A19 2.07978 0.00000 0.00000 0.00000 0.00000 2.07978 A20 2.10246 0.00000 0.00000 0.00001 0.00001 2.10247 A21 2.08901 -0.00001 -0.00001 -0.00004 -0.00005 2.08896 A22 2.09171 0.00001 0.00001 0.00003 0.00004 2.09174 A23 2.09664 0.00000 0.00000 -0.00002 -0.00002 2.09662 A24 2.08927 0.00000 0.00000 0.00002 0.00002 2.08929 A25 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A26 2.08868 0.00000 0.00000 0.00001 0.00001 2.08869 A27 2.09711 0.00000 -0.00001 -0.00001 -0.00002 2.09709 A28 2.09738 0.00000 0.00001 0.00000 0.00001 2.09738 A29 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A30 2.09597 0.00000 0.00001 -0.00001 0.00000 2.09597 A31 2.08928 0.00000 -0.00001 0.00000 0.00000 2.08928 A32 2.10087 0.00000 0.00000 -0.00001 -0.00001 2.10085 A33 2.08231 0.00000 0.00000 0.00000 0.00000 2.08231 A34 2.09975 0.00000 0.00000 0.00001 0.00001 2.09976 A35 1.84541 0.00001 0.00001 0.00004 0.00005 1.84546 D1 -3.01694 0.00000 0.00008 0.00012 0.00020 -3.01674 D2 -0.84897 0.00000 0.00004 0.00010 0.00014 -0.84883 D3 1.19663 -0.00001 0.00005 0.00003 0.00008 1.19670 D4 1.15699 0.00000 0.00010 0.00021 0.00031 1.15730 D5 -2.95823 0.00000 0.00007 0.00019 0.00026 -2.95797 D6 -0.91263 0.00000 0.00007 0.00012 0.00019 -0.91244 D7 -0.93141 0.00001 0.00011 0.00017 0.00029 -0.93112 D8 1.23656 0.00001 0.00008 0.00015 0.00023 1.23679 D9 -3.00103 0.00000 0.00008 0.00009 0.00017 -3.00086 D10 -1.66254 0.00000 0.00018 -0.00017 0.00002 -1.66252 D11 1.46524 0.00000 0.00016 -0.00015 0.00001 1.46525 D12 0.42563 0.00000 0.00017 -0.00030 -0.00014 0.42549 D13 -2.72978 0.00000 0.00014 -0.00029 -0.00014 -2.72992 D14 2.54660 0.00000 0.00014 -0.00025 -0.00011 2.54649 D15 -0.60881 -0.00001 0.00011 -0.00023 -0.00012 -0.60892 D16 1.20166 0.00000 -0.00038 -0.00006 -0.00044 1.20122 D17 -2.95895 0.00000 -0.00036 -0.00009 -0.00045 -2.95940 D18 -0.85041 0.00000 -0.00038 -0.00004 -0.00043 -0.85084 D19 -0.17655 0.00000 0.00016 0.00022 0.00038 -0.17617 D20 2.95139 0.00000 0.00011 0.00023 0.00035 2.95173 D21 -2.35589 0.00000 0.00021 0.00026 0.00046 -2.35542 D22 0.77205 0.00000 0.00016 0.00027 0.00043 0.77248 D23 1.94139 0.00000 0.00019 0.00022 0.00041 1.94180 D24 -1.21386 0.00000 0.00014 0.00024 0.00038 -1.21348 D25 3.12761 0.00000 0.00001 0.00004 0.00005 3.12766 D26 -0.02741 0.00000 -0.00004 0.00005 0.00001 -0.02740 D27 3.12040 0.00000 -0.00002 0.00003 0.00001 3.12042 D28 -0.01697 0.00000 -0.00003 0.00003 0.00001 -0.01697 D29 -0.00749 0.00000 0.00000 0.00002 0.00002 -0.00747 D30 3.13832 0.00000 0.00000 0.00002 0.00001 3.13833 D31 -3.12358 0.00000 0.00002 -0.00003 -0.00001 -3.12359 D32 0.04272 0.00000 0.00004 0.00002 0.00006 0.04277 D33 0.00443 0.00000 0.00000 -0.00001 -0.00001 0.00441 D34 -3.11246 0.00000 0.00002 0.00003 0.00005 -3.11240 D35 0.00435 0.00000 0.00000 -0.00001 -0.00001 0.00434 D36 3.13956 0.00000 0.00000 -0.00001 -0.00001 3.13956 D37 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D38 -0.00625 0.00000 0.00000 0.00000 0.00000 -0.00625 D39 0.00193 0.00000 0.00000 0.00001 0.00001 0.00194 D40 3.13691 0.00000 0.00000 0.00002 0.00001 3.13692 D41 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D42 0.00172 0.00000 0.00000 0.00001 0.00000 0.00172 D43 -0.00498 0.00000 0.00000 -0.00001 -0.00001 -0.00499 D44 3.13139 0.00000 -0.00002 0.00002 0.00000 3.13140 D45 -3.13996 0.00000 0.00000 -0.00001 -0.00001 -3.13997 D46 -0.00358 0.00000 -0.00001 0.00002 0.00000 -0.00358 D47 0.00178 0.00000 0.00000 0.00001 0.00001 0.00179 D48 3.11842 0.00000 -0.00002 -0.00004 -0.00006 3.11836 D49 -3.13461 0.00000 0.00002 -0.00002 0.00000 -3.13461 D50 -0.01797 0.00000 0.00000 -0.00007 -0.00007 -0.01804 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001294 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-1.417851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 -DE/DX = 0.0 ! ! R2 R(1,9) 1.516 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,21) 1.4211 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5194 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(2,8) 1.9872 -DE/DX = 0.0 ! ! R8 R(3,4) 1.2161 -DE/DX = 0.0 ! ! R9 R(3,5) 1.343 -DE/DX = 0.0 ! ! R10 R(5,6) 0.9763 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3989 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4004 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3955 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0865 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3955 -DE/DX = 0.0 ! ! R16 R(11,18) 1.0867 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3964 -DE/DX = 0.0 ! ! R18 R(12,17) 1.0868 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3947 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0869 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9735 -DE/DX = 0.0 ! ! A1 A(2,1,9) 112.0915 -DE/DX = 0.0 ! ! A2 A(2,1,20) 107.6988 -DE/DX = 0.0 ! ! A3 A(2,1,21) 107.6063 -DE/DX = 0.0 ! ! A4 A(9,1,20) 109.7758 -DE/DX = 0.0 ! ! A5 A(9,1,21) 108.7257 -DE/DX = 0.0 ! ! A6 A(20,1,21) 110.9368 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3538 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.3922 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.8912 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.2123 -DE/DX = 0.0 ! ! A11 A(3,2,8) 106.125 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.5223 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.5273 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.3956 -DE/DX = 0.0 ! ! A15 A(4,3,5) 123.0723 -DE/DX = 0.0 ! ! A16 A(3,5,6) 106.733 -DE/DX = 0.0 ! ! A17 A(1,9,10) 120.8395 -DE/DX = 0.0 ! ! A18 A(1,9,14) 119.9932 -DE/DX = 0.0 ! ! A19 A(10,9,14) 119.1626 -DE/DX = 0.0 ! ! A20 A(9,10,11) 120.462 -DE/DX = 0.0 ! ! A21 A(9,10,19) 119.6914 -DE/DX = 0.0 ! ! A22 A(11,10,19) 119.8461 -DE/DX = 0.0 ! ! A23 A(10,11,12) 120.1284 -DE/DX = 0.0 ! ! A24 A(10,11,18) 119.7064 -DE/DX = 0.0 ! ! A25 A(12,11,18) 120.1642 -DE/DX = 0.0 ! ! A26 A(11,12,13) 119.6727 -DE/DX = 0.0 ! ! A27 A(11,12,17) 120.1554 -DE/DX = 0.0 ! ! A28 A(13,12,17) 120.1708 -DE/DX = 0.0 ! ! A29 A(12,13,14) 120.202 -DE/DX = 0.0 ! ! A30 A(12,13,16) 120.0902 -DE/DX = 0.0 ! ! A31 A(14,13,16) 119.7072 -DE/DX = 0.0 ! ! A32 A(9,14,13) 120.3708 -DE/DX = 0.0 ! ! A33 A(9,14,15) 119.3074 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.3066 -DE/DX = 0.0 ! ! A35 A(1,21,22) 105.7343 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -172.858 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -48.6425 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 68.5616 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 66.2904 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) -169.494 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) -52.29 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -53.3658 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 70.8498 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) -171.9462 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -95.2566 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 83.952 -DE/DX = 0.0 ! ! D12 D(20,1,9,10) 24.3867 -DE/DX = 0.0 ! ! D13 D(20,1,9,14) -156.4047 -DE/DX = 0.0 ! ! D14 D(21,1,9,10) 145.9094 -DE/DX = 0.0 ! ! D15 D(21,1,9,14) -34.882 -DE/DX = 0.0 ! ! D16 D(2,1,21,22) 68.8503 -DE/DX = 0.0 ! ! D17 D(9,1,21,22) -169.5356 -DE/DX = 0.0 ! ! D18 D(20,1,21,22) -48.7251 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -10.1156 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) 169.1019 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -134.9824 -DE/DX = 0.0 ! ! D22 D(7,2,3,5) 44.2351 -DE/DX = 0.0 ! ! D23 D(8,2,3,4) 111.2333 -DE/DX = 0.0 ! ! D24 D(8,2,3,5) -69.5492 -DE/DX = 0.0 ! ! D25 D(2,3,5,6) 179.1989 -DE/DX = 0.0 ! ! D26 D(4,3,5,6) -1.5704 -DE/DX = 0.0 ! ! D27 D(1,9,10,11) 178.786 -DE/DX = 0.0 ! ! D28 D(1,9,10,19) -0.9725 -DE/DX = 0.0 ! ! D29 D(14,9,10,11) -0.4291 -DE/DX = 0.0 ! ! D30 D(14,9,10,19) 179.8124 -DE/DX = 0.0 ! ! D31 D(1,9,14,13) -178.9682 -DE/DX = 0.0 ! ! D32 D(1,9,14,15) 2.4474 -DE/DX = 0.0 ! ! D33 D(10,9,14,13) 0.2536 -DE/DX = 0.0 ! ! D34 D(10,9,14,15) -178.3307 -DE/DX = 0.0 ! ! D35 D(9,10,11,12) 0.2491 -DE/DX = 0.0 ! ! D36 D(9,10,11,18) 179.8838 -DE/DX = 0.0 ! ! D37 D(19,10,11,12) -179.9928 -DE/DX = 0.0 ! ! D38 D(19,10,11,18) -0.3581 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) 0.1104 -DE/DX = 0.0 ! ! D40 D(10,11,12,17) 179.7315 -DE/DX = 0.0 ! ! D41 D(18,11,12,13) -179.5226 -DE/DX = 0.0 ! ! D42 D(18,11,12,17) 0.0985 -DE/DX = 0.0 ! ! D43 D(11,12,13,14) -0.2853 -DE/DX = 0.0 ! ! D44 D(11,12,13,16) 179.4156 -DE/DX = 0.0 ! ! D45 D(17,12,13,14) -179.9062 -DE/DX = 0.0 ! ! D46 D(17,12,13,16) -0.2053 -DE/DX = 0.0 ! ! D47 D(12,13,14,9) 0.1023 -DE/DX = 0.0 ! ! D48 D(12,13,14,15) 178.6724 -DE/DX = 0.0 ! ! D49 D(16,13,14,9) -179.5998 -DE/DX = 0.0 ! ! D50 D(16,13,14,15) -1.0297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049416 0.040608 -0.048704 2 6 0 0.044363 -0.048210 1.496121 3 6 0 1.445852 -0.009990 2.081725 4 8 0 2.468241 -0.096684 1.428961 5 8 0 1.439028 0.148664 3.415309 6 1 0 2.371968 0.148817 3.703151 7 1 0 -0.570090 0.737209 1.937732 8 35 0 -0.761680 -1.759534 2.104889 9 6 0 -1.349618 0.176656 -0.616551 10 6 0 -2.057694 -0.946998 -1.055743 11 6 0 -3.354726 -0.815801 -1.553729 12 6 0 -3.954825 0.442209 -1.622212 13 6 0 -3.250252 1.568522 -1.192275 14 6 0 -1.955323 1.437028 -0.691178 15 1 0 -1.398115 2.313738 -0.376566 16 1 0 -3.707551 2.552746 -1.251422 17 1 0 -4.963265 0.545441 -2.014005 18 1 0 -3.892859 -1.696723 -1.893364 19 1 0 -1.594846 -1.928653 -1.004590 20 1 0 0.519510 -0.873845 -0.434123 21 8 0 0.802514 1.190124 -0.410717 22 1 0 1.725103 0.985780 -0.176648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547384 0.000000 3 C 2.547807 1.519396 0.000000 4 O 2.837791 2.425293 1.216098 0.000000 5 O 3.733910 2.380574 1.343006 2.250568 0.000000 6 H 4.413883 3.213649 1.874015 2.289427 0.976335 7 H 2.194304 1.090622 2.154777 3.191502 2.562455 8 Br 2.921703 1.987192 2.816849 3.695178 3.193984 9 C 1.516000 2.541089 3.889753 4.339918 4.902369 10 C 2.535628 3.426146 4.795469 5.232674 5.780817 11 C 3.819256 4.630830 6.075476 6.581832 6.971485 12 C 4.321013 5.094901 6.564369 7.131328 7.386233 13 C 3.811835 4.549262 5.938364 6.507300 6.725710 14 C 2.526210 3.314959 4.620697 5.139570 5.481308 15 H 2.714768 3.341631 4.419395 4.900896 5.207230 16 H 4.676769 5.328304 6.650943 7.234939 7.351548 17 H 5.407794 6.144083 7.626289 8.215451 8.403823 18 H 4.686429 5.450497 6.866457 7.352657 7.747030 19 H 2.737756 3.532228 4.738402 5.078087 5.749361 20 H 1.098071 2.152505 2.816708 2.805818 4.087685 21 O 1.421125 2.396726 2.840145 2.795521 4.016001 22 H 1.928120 2.586925 2.483906 2.074118 3.699292 6 7 8 9 10 6 H 0.000000 7 H 3.481180 0.000000 8 Br 4.001998 2.509657 0.000000 9 C 5.701824 2.728781 3.391274 0.000000 10 C 6.593162 3.743049 3.511333 1.398878 0.000000 11 C 7.833281 4.728249 4.582576 2.425640 1.395527 12 C 8.274894 4.921042 5.379138 2.805169 2.418655 13 C 7.588814 4.203723 5.304737 2.425110 2.787235 14 C 6.300401 3.052832 4.411438 1.400352 2.413912 15 H 5.961920 2.920110 4.811883 2.151062 3.395398 16 H 8.202878 4.828098 6.207958 3.407156 3.874084 17 H 9.308535 5.912105 6.319139 3.891957 3.404113 18 H 8.600874 5.625132 5.078804 3.407033 2.152098 19 H 6.497255 4.100513 3.223605 2.154771 1.086504 20 H 4.646985 3.067315 2.978670 2.151853 2.652120 21 O 4.524534 2.757606 4.180366 2.387710 3.628242 22 H 4.021415 3.130544 4.350431 3.209689 4.337971 11 12 13 14 15 11 C 0.000000 12 C 1.395492 0.000000 13 C 2.413826 1.396370 0.000000 14 C 2.788828 2.419607 1.394715 0.000000 15 H 3.874023 3.404559 2.156650 1.085395 0.000000 16 H 3.400438 2.157080 1.086884 2.151512 2.481127 17 H 2.156903 1.086789 2.157858 3.404778 4.303298 18 H 1.086721 2.156940 3.400925 3.875524 4.960667 19 H 2.153409 3.401756 3.873735 3.399409 4.293135 20 H 4.033186 4.812819 4.555332 3.395734 3.720388 21 O 4.755298 4.965821 4.144748 2.783035 2.471123 22 H 5.562976 5.886145 5.111286 3.743514 3.399696 16 17 18 19 20 16 H 0.000000 17 H 2.487493 0.000000 18 H 4.301675 2.487494 0.000000 19 H 4.960583 4.299571 2.474787 0.000000 20 H 5.502503 5.879730 4.719694 2.430752 0.000000 21 O 4.785834 6.019166 5.707771 3.978290 2.083413 22 H 5.755367 6.950111 6.457896 4.494604 2.231133 21 22 21 O 0.000000 22 H 0.973506 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020681 0.943525 -0.639610 2 6 0 1.014784 0.316074 0.323986 3 6 0 2.416040 0.858968 0.099686 4 8 0 2.743094 1.554553 -0.842700 5 8 0 3.266452 0.498896 1.074782 6 1 0 4.136155 0.877331 0.843191 7 1 0 0.721035 0.450088 1.365720 8 35 0 1.134431 -1.649021 0.053766 9 6 0 -1.439246 0.530919 -0.299482 10 6 0 -2.046606 -0.549890 -0.947422 11 6 0 -3.343788 -0.938715 -0.610332 12 6 0 -4.048698 -0.246546 0.375265 13 6 0 -3.450490 0.837850 1.020309 14 6 0 -2.152725 1.224239 0.686033 15 1 0 -1.693979 2.080067 1.171001 16 1 0 -3.996798 1.387684 1.782246 17 1 0 -5.060526 -0.546244 0.635063 18 1 0 -3.804481 -1.778960 -1.122887 19 1 0 -1.502010 -1.091985 -1.715562 20 1 0 0.228069 0.614468 -1.657257 21 8 0 0.084086 2.355958 -0.522757 22 1 0 0.946842 2.589497 -0.908538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9708033 0.4039055 0.3183419 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.91412 -61.87595 -56.39653 -56.39244 -56.39235 Alpha occ. eigenvalues -- -19.22245 -19.17068 -19.15383 -10.35307 -10.26813 Alpha occ. eigenvalues -- -10.26010 -10.19698 -10.18995 -10.18964 -10.18912 Alpha occ. eigenvalues -- -10.18886 -10.18737 -8.58653 -6.54068 -6.52719 Alpha occ. eigenvalues -- -6.52711 -2.65617 -2.65244 -2.65236 -2.64160 Alpha occ. eigenvalues -- -2.64160 -1.13502 -1.04770 -1.02880 -0.85662 Alpha occ. eigenvalues -- -0.83293 -0.76320 -0.74309 -0.72488 -0.67982 Alpha occ. eigenvalues -- -0.61600 -0.60745 -0.57637 -0.53803 -0.51781 Alpha occ. eigenvalues -- -0.50791 -0.50430 -0.47973 -0.45688 -0.44920 Alpha occ. eigenvalues -- -0.43143 -0.42717 -0.41831 -0.41174 -0.39685 Alpha occ. eigenvalues -- -0.36024 -0.35821 -0.34728 -0.34318 -0.33373 Alpha occ. eigenvalues -- -0.31442 -0.29393 -0.28417 -0.27501 -0.24776 Alpha occ. eigenvalues -- -0.24582 Alpha virt. eigenvalues -- -0.05221 -0.00478 0.00038 0.02156 0.05821 Alpha virt. eigenvalues -- 0.09538 0.10994 0.12025 0.13195 0.14818 Alpha virt. eigenvalues -- 0.16104 0.16442 0.17918 0.18967 0.19281 Alpha virt. eigenvalues -- 0.21900 0.23582 0.25423 0.28279 0.29564 Alpha virt. eigenvalues -- 0.30697 0.32118 0.32370 0.34179 0.36516 Alpha virt. eigenvalues -- 0.42390 0.43386 0.44756 0.46431 0.46963 Alpha virt. eigenvalues -- 0.48112 0.49098 0.50547 0.52906 0.53689 Alpha virt. eigenvalues -- 0.55019 0.55062 0.56860 0.57929 0.58791 Alpha virt. eigenvalues -- 0.59577 0.60860 0.61099 0.61822 0.62215 Alpha virt. eigenvalues -- 0.64150 0.64791 0.65456 0.67450 0.68922 Alpha virt. eigenvalues -- 0.71647 0.73992 0.76118 0.77309 0.79207 Alpha virt. eigenvalues -- 0.81954 0.83178 0.83692 0.83983 0.84497 Alpha virt. eigenvalues -- 0.85523 0.85998 0.88078 0.90247 0.90865 Alpha virt. eigenvalues -- 0.91572 0.93109 0.93535 0.94640 0.97230 Alpha virt. eigenvalues -- 0.99192 0.99898 1.01897 1.04537 1.08457 Alpha virt. eigenvalues -- 1.10210 1.11271 1.12325 1.14693 1.16671 Alpha virt. eigenvalues -- 1.18943 1.20613 1.24558 1.27978 1.31686 Alpha virt. eigenvalues -- 1.34001 1.37363 1.40189 1.43002 1.44176 Alpha virt. eigenvalues -- 1.45836 1.48558 1.49086 1.51313 1.52970 Alpha virt. eigenvalues -- 1.53840 1.59850 1.60713 1.63339 1.66865 Alpha virt. eigenvalues -- 1.70287 1.71599 1.74727 1.76225 1.78376 Alpha virt. eigenvalues -- 1.79813 1.81301 1.81923 1.84114 1.88441 Alpha virt. eigenvalues -- 1.89382 1.91018 1.92296 1.96443 1.97578 Alpha virt. eigenvalues -- 1.99234 2.00070 2.04223 2.05126 2.06575 Alpha virt. eigenvalues -- 2.13328 2.14094 2.14632 2.15439 2.16980 Alpha virt. eigenvalues -- 2.20525 2.28108 2.31131 2.31930 2.33193 Alpha virt. eigenvalues -- 2.37497 2.42011 2.43628 2.44960 2.47179 Alpha virt. eigenvalues -- 2.53788 2.56874 2.59901 2.62264 2.62815 Alpha virt. eigenvalues -- 2.65882 2.72277 2.74081 2.74991 2.75405 Alpha virt. eigenvalues -- 2.80419 2.81869 2.88797 2.92823 2.99399 Alpha virt. eigenvalues -- 3.07151 3.08784 3.41313 3.82735 3.84060 Alpha virt. eigenvalues -- 4.09232 4.12138 4.13280 4.15287 4.21911 Alpha virt. eigenvalues -- 4.33965 4.39121 4.42092 4.60314 4.71389 Alpha virt. eigenvalues -- 8.65162 73.66452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985778 0.243471 -0.029460 0.009125 0.002430 -0.000246 2 C 0.243471 5.485486 0.266321 -0.082532 -0.091473 0.010139 3 C -0.029460 0.266321 4.383249 0.527411 0.299469 -0.007364 4 O 0.009125 -0.082532 0.527411 8.069780 -0.080067 0.008834 5 O 0.002430 -0.091473 0.299469 -0.080067 8.194982 0.221180 6 H -0.000246 0.010139 -0.007364 0.008834 0.221180 0.347768 7 H -0.032617 0.337477 -0.028197 0.001975 0.002169 -0.000394 8 Br -0.030357 0.214296 -0.031497 -0.000529 -0.000983 -0.000483 9 C 0.336423 -0.035659 0.004646 0.000597 -0.000022 0.000001 10 C -0.050152 -0.001046 -0.000014 -0.000005 0.000000 0.000000 11 C 0.006523 -0.000256 0.000001 0.000000 0.000000 0.000000 12 C 0.000381 0.000022 0.000000 0.000000 0.000000 0.000000 13 C 0.006197 -0.000047 0.000003 0.000000 0.000000 0.000000 14 C -0.049798 -0.010258 0.000124 -0.000002 -0.000002 0.000000 15 H -0.012195 0.000390 -0.000058 0.000003 0.000001 0.000000 16 H -0.000183 -0.000002 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000179 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.009765 -0.000174 -0.000025 0.000001 0.000000 0.000000 20 H 0.368955 -0.065427 -0.004101 0.003412 0.000035 -0.000001 21 O 0.212810 -0.045213 0.006279 -0.014404 -0.000041 0.000025 22 H -0.020842 -0.006809 0.002216 0.029866 0.000227 -0.000028 7 8 9 10 11 12 1 C -0.032617 -0.030357 0.336423 -0.050152 0.006523 0.000381 2 C 0.337477 0.214296 -0.035659 -0.001046 -0.000256 0.000022 3 C -0.028197 -0.031497 0.004646 -0.000014 0.000001 0.000000 4 O 0.001975 -0.000529 0.000597 -0.000005 0.000000 0.000000 5 O 0.002169 -0.000983 -0.000022 0.000000 0.000000 0.000000 6 H -0.000394 -0.000483 0.000001 0.000000 0.000000 0.000000 7 H 0.522962 -0.031772 -0.003309 0.000340 -0.000028 -0.000003 8 Br -0.031772 34.971305 -0.006736 0.001233 -0.000150 0.000013 9 C -0.003309 -0.006736 4.725286 0.538367 -0.015503 -0.034464 10 C 0.000340 0.001233 0.538367 4.961037 0.518463 -0.035705 11 C -0.000028 -0.000150 -0.015503 0.518463 4.871465 0.550608 12 C -0.000003 0.000013 -0.034464 -0.035705 0.550608 4.849522 13 C -0.000101 -0.000007 -0.018580 -0.045874 -0.025580 0.546738 14 C 0.004994 0.000349 0.533391 -0.046642 -0.045607 -0.034738 15 H 0.001495 0.000021 -0.041921 0.006128 0.000310 0.004534 16 H 0.000004 0.000000 0.003564 0.000889 0.004560 -0.043170 17 H 0.000000 0.000000 0.000655 0.004797 -0.043084 0.359255 18 H 0.000000 -0.000021 0.003626 -0.038845 0.356891 -0.043076 19 H 0.000073 0.004113 -0.044069 0.354704 -0.044140 0.004704 20 H 0.005856 0.005241 -0.047941 -0.004891 0.000091 0.000004 21 O 0.001860 0.002859 -0.042378 0.001651 -0.000076 0.000004 22 H -0.000511 0.000031 0.006224 -0.000155 0.000004 0.000000 13 14 15 16 17 18 1 C 0.006197 -0.049798 -0.012195 -0.000183 0.000007 -0.000179 2 C -0.000047 -0.010258 0.000390 -0.000002 0.000000 0.000002 3 C 0.000003 0.000124 -0.000058 0.000000 0.000000 0.000000 4 O 0.000000 -0.000002 0.000003 0.000000 0.000000 0.000000 5 O 0.000000 -0.000002 0.000001 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.000101 0.004994 0.001495 0.000004 0.000000 0.000000 8 Br -0.000007 0.000349 0.000021 0.000000 0.000000 -0.000021 9 C -0.018580 0.533391 -0.041921 0.003564 0.000655 0.003626 10 C -0.045874 -0.046642 0.006128 0.000889 0.004797 -0.038845 11 C -0.025580 -0.045607 0.000310 0.004560 -0.043084 0.356891 12 C 0.546738 -0.034738 0.004534 -0.043170 0.359255 -0.043076 13 C 4.879496 0.515048 -0.044531 0.357914 -0.043257 0.004580 14 C 0.515048 4.968851 0.356012 -0.040201 0.004622 0.000839 15 H -0.044531 0.356012 0.576234 -0.005127 -0.000166 0.000016 16 H 0.357914 -0.040201 -0.005127 0.596389 -0.005540 -0.000186 17 H -0.043257 0.004622 -0.000166 -0.005540 0.598198 -0.005576 18 H 0.004580 0.000839 0.000016 -0.000186 -0.005576 0.596107 19 H 0.000345 0.006023 -0.000163 0.000017 -0.000174 -0.005477 20 H -0.000104 0.006421 0.000356 0.000002 0.000000 -0.000008 21 O 0.000294 -0.001825 0.010851 -0.000001 0.000000 0.000000 22 H 0.000001 0.000020 -0.000339 0.000000 0.000000 0.000000 19 20 21 22 1 C -0.009765 0.368955 0.212810 -0.020842 2 C -0.000174 -0.065427 -0.045213 -0.006809 3 C -0.000025 -0.004101 0.006279 0.002216 4 O 0.000001 0.003412 -0.014404 0.029866 5 O 0.000000 0.000035 -0.000041 0.000227 6 H 0.000000 -0.000001 0.000025 -0.000028 7 H 0.000073 0.005856 0.001860 -0.000511 8 Br 0.004113 0.005241 0.002859 0.000031 9 C -0.044069 -0.047941 -0.042378 0.006224 10 C 0.354704 -0.004891 0.001651 -0.000155 11 C -0.044140 0.000091 -0.000076 0.000004 12 C 0.004704 0.000004 0.000004 0.000000 13 C 0.000345 -0.000104 0.000294 0.000001 14 C 0.006023 0.006421 -0.001825 0.000020 15 H -0.000163 0.000356 0.010851 -0.000339 16 H 0.000017 0.000002 -0.000001 0.000000 17 H -0.000174 0.000000 0.000000 0.000000 18 H -0.005477 -0.000008 0.000000 0.000000 19 H 0.593060 0.006168 0.000062 -0.000011 20 H 0.006168 0.612826 -0.032617 -0.006400 21 O 0.000062 -0.032617 8.311296 0.227356 22 H -0.000011 -0.006400 0.227356 0.348232 Mulliken charges: 1 1 C 0.063696 2 C -0.218708 3 C 0.610998 4 O -0.473465 5 O -0.547903 6 H 0.420569 7 H 0.217729 8 Br -0.096928 9 C 0.137801 10 C -0.164280 11 C -0.134492 12 C -0.124628 13 C -0.132535 14 C -0.167621 15 H 0.148149 16 H 0.131070 17 H 0.130264 18 H 0.131307 19 H 0.134730 20 H 0.152122 21 O -0.638793 22 H 0.420918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215817 2 C -0.000980 3 C 0.610998 4 O -0.473465 5 O -0.127334 8 Br -0.096928 9 C 0.137801 10 C -0.029550 11 C -0.003185 12 C 0.005636 13 C -0.001465 14 C -0.019472 21 O -0.217875 Electronic spatial extent (au): = 3328.8333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9997 Y= -0.0773 Z= 0.8717 Tot= 1.3286 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4011 YY= -89.0044 ZZ= -86.2949 XY= 5.3937 XZ= 1.4523 YZ= 5.4200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8324 YY= -5.7710 ZZ= -3.0614 XY= 5.3937 XZ= 1.4523 YZ= 5.4200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.9183 YYY= -46.5267 ZZZ= -0.6463 XYY= 24.3187 XXY= -8.9215 XXZ= 26.0924 XZZ= 16.0232 YZZ= -9.5094 YYZ= 1.8589 XYZ= -1.6777 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2436.1693 YYYY= -866.2462 ZZZZ= -326.1144 XXXY= 60.5428 XXXZ= 30.8237 YYYX= -18.4877 YYYZ= -0.6738 ZZZX= 2.3180 ZZZY= -3.7761 XXYY= -615.3327 XXZZ= -542.1013 YYZZ= -193.8777 XXYZ= 57.6877 YYXZ= 6.3879 ZZXY= -13.7673 N-N= 1.104708120510D+03 E-N=-9.681980333291D+03 KE= 3.124787241036D+03 B after Tr= -0.077730 -0.049280 0.066774 Rot= 0.999251 0.030783 0.004445 0.023017 Ang= 4.43 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 O,3,B4,2,A3,1,D2,0 H,5,B5,3,A4,2,D3,0 H,2,B6,1,A5,3,D4,0 Br,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 C,9,B9,1,A8,2,D7,0 C,10,B10,9,A9,1,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,9,B13,10,A12,11,D11,0 H,14,B14,9,A13,10,D12,0 H,13,B15,14,A14,9,D13,0 H,12,B16,11,A15,10,D14,0 H,11,B17,12,A16,13,D15,0 H,10,B18,11,A17,12,D16,0 H,1,B19,2,A18,3,D17,0 O,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 Variables: B1=1.54738432 B2=1.51939568 B3=1.21609842 B4=1.34300624 B5=0.97633458 B6=1.09062239 B7=1.98719243 B8=1.51600001 B9=1.39887825 B10=1.39552677 B11=1.3954916 B12=1.39637031 B13=1.40035168 B14=1.08539498 B15=1.08688423 B16=1.08678912 B17=1.08672092 B18=1.08650391 B19=1.09807135 B20=1.42112548 B21=0.97350621 A1=112.35383418 A2=124.5272695 A3=112.39560845 A4=106.73304618 A5=111.39221335 A6=110.89117291 A7=112.09152272 A8=120.83952435 A9=120.46203928 A10=120.12837238 A11=119.67269623 A12=119.16259221 A13=119.30736246 A14=119.70716898 A15=120.15542256 A16=120.1642249 A17=119.84609378 A18=107.698803 A19=107.60629956 A20=105.73434945 D1=-10.1155862 D2=169.10192891 D3=179.19887394 D4=124.21553702 D5=-118.58041803 D6=-172.85801251 D7=-95.25658224 D8=178.7859938 D9=0.24910953 D10=0.11044846 D11=-0.42907794 D12=-178.33071934 D13=-179.59978273 D14=179.73147027 D15=-179.52255216 D16=-179.99275645 D17=66.29043947 D18=-53.36575537 D19=68.8502662 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C9H9Br1O3\BESSELMAN\08-Aug-2 018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C9H9O3Br R,R obse rved\\0,1\C,0.0304498761,0.1187842613,-0.0384369619\C,0.0253969524,0.0 299662148,1.5063879639\C,1.4268858108,0.0681861042,2.0919914691\O,2.44 92749575,-0.0185079058,1.4392281596\O,1.4200616148,0.2268404033,3.4255 761139\H,2.3530014314,0.2269933953,3.713417195\H,-0.5890566488,0.81538 57141,1.947998867\Br,-0.7806461646,-1.6813578153,2.1151558115\C,-1.368 5843971,0.2548321884,-0.6062838453\C,-2.0766599612,-0.8688221705,-1.04 54765566\C,-3.3736920973,-0.7376244514,-1.5434622602\C,-3.9737912504,0 .520385067,-1.6119448531\C,-3.2692180375,1.6466980392,-1.1820079666\C, -1.9742889614,1.5152041904,-0.6809111028\H,-1.4170815886,2.3919146989, -0.3662988268\H,-3.7265166991,2.6309219998,-1.2411556631\H,-4.98223124 01,0.6236176206,-2.0037387088\H,-3.9118249683,-1.6185465196,-1.8830968 854\H,-1.6138121485,-1.8504769157,-0.9943238168\H,0.5005435236,-0.7956 690001,-0.4238560615\O,0.7835483154,1.2683001685,-0.4004501454\H,1.706 1368979,1.0639559754,-0.1663815631\\Version=EM64L-G09RevD.01\State=1-A \HF=-3145.7568183\RMSD=9.299e-09\RMSF=1.151e-05\Dipole=0.1158689,0.113 9053,0.4968364\Quadrupole=2.2996577,-0.7667798,-1.5328778,0.3589834,7. 1754334,3.3334347\PG=C01 [X(C9H9Br1O3)]\\@ ... UNTIL SCIENCE IS MIXED WITH EMOTION AND APPEALS TO THE HEART AND IMAGINATION , IT IS LIKE DEAD INORGANIC MATTER; AND WHEN IT IS SO MIXED AND SO TRANSFORMED IT IS LITERATURE. -- JOHN BURROUGHS Job cpu time: 0 days 0 hours 46 minutes 9.7 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 8 06:20:11 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" --------------------- C9H9O3Br R,R observed --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0494160485,0.0406079341,-0.0487036417 C,0,0.0443631247,-0.0482101124,1.4961212841 C,0,1.4458519831,-0.0099902229,2.0817247893 O,0,2.4682411299,-0.0966842329,1.4289614798 O,0,1.4390277871,0.1486640762,3.415309434 H,0,2.3719676037,0.1488170682,3.7031505152 H,0,-0.5700904764,0.7372093869,1.9377321872 Br,0,-0.7616799922,-1.7595341424,2.1048891317 C,0,-1.3496182247,0.1766558613,-0.6165505252 C,0,-2.0576937888,-0.9469984977,-1.0557432364 C,0,-3.3547259249,-0.8158007786,-1.5537289401 C,0,-3.954825078,0.4422087399,-1.6222115329 C,0,-3.2502518651,1.568521712,-1.1922746465 C,0,-1.955322789,1.4370278632,-0.6911777827 H,0,-1.3981154162,2.3137383717,-0.3765655067 H,0,-3.7075505267,2.5527456726,-1.2514223429 H,0,-4.9632650677,0.5454412934,-2.0140053887 H,0,-3.8928587959,-1.6967228468,-1.8933635653 H,0,-1.5948459761,-1.9286532429,-1.0045904966 H,0,0.5195096959,-0.8738453273,-0.4341227413 O,0,0.8025144878,1.1901238414,-0.4107168253 H,0,1.7251030702,0.9857796482,-0.176648243 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.516 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0981 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.4211 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5194 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.9872 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.2161 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.343 calculate D2E/DX2 analytically ! ! R10 R(5,6) 0.9763 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3989 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4004 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3955 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0865 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3955 calculate D2E/DX2 analytically ! ! R16 R(11,18) 1.0867 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3964 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.0868 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3947 calculate D2E/DX2 analytically ! ! R20 R(13,16) 1.0869 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.0854 calculate D2E/DX2 analytically ! ! R22 R(21,22) 0.9735 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 112.0915 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 107.6988 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 107.6063 calculate D2E/DX2 analytically ! ! A4 A(9,1,20) 109.7758 calculate D2E/DX2 analytically ! ! A5 A(9,1,21) 108.7257 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 110.9368 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3538 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.3922 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 110.8912 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 110.2123 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 106.125 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.5223 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 124.5273 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 112.3956 calculate D2E/DX2 analytically ! ! A15 A(4,3,5) 123.0723 calculate D2E/DX2 analytically ! ! A16 A(3,5,6) 106.733 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 120.8395 calculate D2E/DX2 analytically ! ! A18 A(1,9,14) 119.9932 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 119.1626 calculate D2E/DX2 analytically ! ! A20 A(9,10,11) 120.462 calculate D2E/DX2 analytically ! ! A21 A(9,10,19) 119.6914 calculate D2E/DX2 analytically ! ! A22 A(11,10,19) 119.8461 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 120.1284 calculate D2E/DX2 analytically ! ! A24 A(10,11,18) 119.7064 calculate D2E/DX2 analytically ! ! A25 A(12,11,18) 120.1642 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 119.6727 calculate D2E/DX2 analytically ! ! A27 A(11,12,17) 120.1554 calculate D2E/DX2 analytically ! ! A28 A(13,12,17) 120.1708 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 120.202 calculate D2E/DX2 analytically ! ! A30 A(12,13,16) 120.0902 calculate D2E/DX2 analytically ! ! A31 A(14,13,16) 119.7072 calculate D2E/DX2 analytically ! ! A32 A(9,14,13) 120.3708 calculate D2E/DX2 analytically ! ! A33 A(9,14,15) 119.3074 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 120.3066 calculate D2E/DX2 analytically ! ! A35 A(1,21,22) 105.7343 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -172.858 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -48.6425 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 68.5616 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 66.2904 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,7) -169.494 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,8) -52.29 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -53.3658 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,7) 70.8498 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,8) -171.9462 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -95.2566 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,14) 83.952 calculate D2E/DX2 analytically ! ! D12 D(20,1,9,10) 24.3867 calculate D2E/DX2 analytically ! ! D13 D(20,1,9,14) -156.4047 calculate D2E/DX2 analytically ! ! D14 D(21,1,9,10) 145.9094 calculate D2E/DX2 analytically ! ! D15 D(21,1,9,14) -34.882 calculate D2E/DX2 analytically ! ! D16 D(2,1,21,22) 68.8503 calculate D2E/DX2 analytically ! ! D17 D(9,1,21,22) -169.5356 calculate D2E/DX2 analytically ! ! D18 D(20,1,21,22) -48.7251 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -10.1156 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) 169.1019 calculate D2E/DX2 analytically ! ! D21 D(7,2,3,4) -134.9824 calculate D2E/DX2 analytically ! ! D22 D(7,2,3,5) 44.2351 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,4) 111.2333 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,5) -69.5492 calculate D2E/DX2 analytically ! ! D25 D(2,3,5,6) 179.1989 calculate D2E/DX2 analytically ! ! D26 D(4,3,5,6) -1.5704 calculate D2E/DX2 analytically ! ! D27 D(1,9,10,11) 178.786 calculate D2E/DX2 analytically ! ! D28 D(1,9,10,19) -0.9725 calculate D2E/DX2 analytically ! ! D29 D(14,9,10,11) -0.4291 calculate D2E/DX2 analytically ! ! D30 D(14,9,10,19) 179.8124 calculate D2E/DX2 analytically ! ! D31 D(1,9,14,13) -178.9682 calculate D2E/DX2 analytically ! ! D32 D(1,9,14,15) 2.4474 calculate D2E/DX2 analytically ! ! D33 D(10,9,14,13) 0.2536 calculate D2E/DX2 analytically ! ! D34 D(10,9,14,15) -178.3307 calculate D2E/DX2 analytically ! ! D35 D(9,10,11,12) 0.2491 calculate D2E/DX2 analytically ! ! D36 D(9,10,11,18) 179.8838 calculate D2E/DX2 analytically ! ! D37 D(19,10,11,12) -179.9928 calculate D2E/DX2 analytically ! ! D38 D(19,10,11,18) -0.3581 calculate D2E/DX2 analytically ! ! D39 D(10,11,12,13) 0.1104 calculate D2E/DX2 analytically ! ! D40 D(10,11,12,17) 179.7315 calculate D2E/DX2 analytically ! ! D41 D(18,11,12,13) -179.5226 calculate D2E/DX2 analytically ! ! D42 D(18,11,12,17) 0.0985 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,14) -0.2853 calculate D2E/DX2 analytically ! ! D44 D(11,12,13,16) 179.4156 calculate D2E/DX2 analytically ! ! D45 D(17,12,13,14) -179.9062 calculate D2E/DX2 analytically ! ! D46 D(17,12,13,16) -0.2053 calculate D2E/DX2 analytically ! ! D47 D(12,13,14,9) 0.1023 calculate D2E/DX2 analytically ! ! D48 D(12,13,14,15) 178.6724 calculate D2E/DX2 analytically ! ! D49 D(16,13,14,9) -179.5998 calculate D2E/DX2 analytically ! ! D50 D(16,13,14,15) -1.0297 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049416 0.040608 -0.048704 2 6 0 0.044363 -0.048210 1.496121 3 6 0 1.445852 -0.009990 2.081725 4 8 0 2.468241 -0.096684 1.428961 5 8 0 1.439028 0.148664 3.415309 6 1 0 2.371968 0.148817 3.703151 7 1 0 -0.570090 0.737209 1.937732 8 35 0 -0.761680 -1.759534 2.104889 9 6 0 -1.349618 0.176656 -0.616551 10 6 0 -2.057694 -0.946998 -1.055743 11 6 0 -3.354726 -0.815801 -1.553729 12 6 0 -3.954825 0.442209 -1.622212 13 6 0 -3.250252 1.568522 -1.192275 14 6 0 -1.955323 1.437028 -0.691178 15 1 0 -1.398115 2.313738 -0.376566 16 1 0 -3.707551 2.552746 -1.251422 17 1 0 -4.963265 0.545441 -2.014005 18 1 0 -3.892859 -1.696723 -1.893364 19 1 0 -1.594846 -1.928653 -1.004590 20 1 0 0.519510 -0.873845 -0.434123 21 8 0 0.802514 1.190124 -0.410717 22 1 0 1.725103 0.985780 -0.176648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547384 0.000000 3 C 2.547807 1.519396 0.000000 4 O 2.837791 2.425293 1.216098 0.000000 5 O 3.733910 2.380574 1.343006 2.250568 0.000000 6 H 4.413883 3.213649 1.874015 2.289427 0.976335 7 H 2.194304 1.090622 2.154777 3.191502 2.562455 8 Br 2.921703 1.987192 2.816849 3.695178 3.193984 9 C 1.516000 2.541089 3.889753 4.339918 4.902369 10 C 2.535628 3.426146 4.795469 5.232674 5.780817 11 C 3.819256 4.630830 6.075476 6.581832 6.971485 12 C 4.321013 5.094901 6.564369 7.131328 7.386233 13 C 3.811835 4.549262 5.938364 6.507300 6.725710 14 C 2.526210 3.314959 4.620697 5.139570 5.481308 15 H 2.714768 3.341631 4.419395 4.900896 5.207230 16 H 4.676769 5.328304 6.650943 7.234939 7.351548 17 H 5.407794 6.144083 7.626289 8.215451 8.403823 18 H 4.686429 5.450497 6.866457 7.352657 7.747030 19 H 2.737756 3.532228 4.738402 5.078087 5.749361 20 H 1.098071 2.152505 2.816708 2.805818 4.087685 21 O 1.421125 2.396726 2.840145 2.795521 4.016001 22 H 1.928120 2.586925 2.483906 2.074118 3.699292 6 7 8 9 10 6 H 0.000000 7 H 3.481180 0.000000 8 Br 4.001998 2.509657 0.000000 9 C 5.701824 2.728781 3.391274 0.000000 10 C 6.593162 3.743049 3.511333 1.398878 0.000000 11 C 7.833281 4.728249 4.582576 2.425640 1.395527 12 C 8.274894 4.921042 5.379138 2.805169 2.418655 13 C 7.588814 4.203723 5.304737 2.425110 2.787235 14 C 6.300401 3.052832 4.411438 1.400352 2.413912 15 H 5.961920 2.920110 4.811883 2.151062 3.395398 16 H 8.202878 4.828098 6.207958 3.407156 3.874084 17 H 9.308535 5.912105 6.319139 3.891957 3.404113 18 H 8.600874 5.625132 5.078804 3.407033 2.152098 19 H 6.497255 4.100513 3.223605 2.154771 1.086504 20 H 4.646985 3.067315 2.978670 2.151853 2.652120 21 O 4.524534 2.757606 4.180366 2.387710 3.628242 22 H 4.021415 3.130544 4.350431 3.209689 4.337971 11 12 13 14 15 11 C 0.000000 12 C 1.395492 0.000000 13 C 2.413826 1.396370 0.000000 14 C 2.788828 2.419607 1.394715 0.000000 15 H 3.874023 3.404559 2.156650 1.085395 0.000000 16 H 3.400438 2.157080 1.086884 2.151512 2.481127 17 H 2.156903 1.086789 2.157858 3.404778 4.303298 18 H 1.086721 2.156940 3.400925 3.875524 4.960667 19 H 2.153409 3.401756 3.873735 3.399409 4.293135 20 H 4.033186 4.812819 4.555332 3.395734 3.720388 21 O 4.755298 4.965821 4.144748 2.783035 2.471123 22 H 5.562976 5.886145 5.111286 3.743514 3.399696 16 17 18 19 20 16 H 0.000000 17 H 2.487493 0.000000 18 H 4.301675 2.487494 0.000000 19 H 4.960583 4.299571 2.474787 0.000000 20 H 5.502503 5.879730 4.719694 2.430752 0.000000 21 O 4.785834 6.019166 5.707771 3.978290 2.083413 22 H 5.755367 6.950111 6.457896 4.494604 2.231133 21 22 21 O 0.000000 22 H 0.973506 0.000000 Stoichiometry C9H9BrO3 Framework group C1[X(C9H9BrO3)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020681 0.943525 -0.639610 2 6 0 1.014784 0.316074 0.323986 3 6 0 2.416040 0.858968 0.099686 4 8 0 2.743094 1.554553 -0.842700 5 8 0 3.266452 0.498896 1.074782 6 1 0 4.136155 0.877331 0.843191 7 1 0 0.721035 0.450088 1.365720 8 35 0 1.134431 -1.649021 0.053766 9 6 0 -1.439246 0.530919 -0.299482 10 6 0 -2.046606 -0.549890 -0.947422 11 6 0 -3.343788 -0.938715 -0.610332 12 6 0 -4.048698 -0.246546 0.375265 13 6 0 -3.450490 0.837850 1.020309 14 6 0 -2.152725 1.224239 0.686033 15 1 0 -1.693979 2.080067 1.171001 16 1 0 -3.996798 1.387684 1.782246 17 1 0 -5.060526 -0.546244 0.635063 18 1 0 -3.804481 -1.778960 -1.122887 19 1 0 -1.502010 -1.091985 -1.715562 20 1 0 0.228069 0.614468 -1.657257 21 8 0 0.084086 2.355958 -0.522757 22 1 0 0.946842 2.589497 -0.908538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9708033 0.4039055 0.3183419 Standard basis: 6-31G(d) (6D, 7F) There are 228 symmetry adapted cartesian basis functions of A symmetry. There are 228 symmetry adapted basis functions of A symmetry. 228 basis functions, 455 primitive gaussians, 228 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1104.7081205098 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 228 RedAO= T EigKep= 4.65D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Initial guess from the checkpoint file: "/scratch/webmo-13362/286355/Gau-9334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=346958007. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -3145.75681828 A.U. after 1 cycles NFock= 1 Conv=0.73D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 228 NBasis= 228 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 228 NOA= 61 NOB= 61 NVA= 167 NVB= 167 **** Warning!!: The largest alpha MO coefficient is 0.19752153D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=346786049. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.48D-14 1.45D-09 XBig12= 1.22D+02 6.15D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.48D-14 1.45D-09 XBig12= 1.84D+01 9.59D-01. 66 vectors produced by pass 2 Test12= 1.48D-14 1.45D-09 XBig12= 2.67D-01 6.54D-02. 66 vectors produced by pass 3 Test12= 1.48D-14 1.45D-09 XBig12= 1.25D-03 3.90D-03. 66 vectors produced by pass 4 Test12= 1.48D-14 1.45D-09 XBig12= 2.53D-06 1.88D-04. 57 vectors produced by pass 5 Test12= 1.48D-14 1.45D-09 XBig12= 2.49D-09 4.61D-06. 10 vectors produced by pass 6 Test12= 1.48D-14 1.45D-09 XBig12= 2.03D-12 1.19D-07. 3 vectors produced by pass 7 Test12= 1.48D-14 1.45D-09 XBig12= 1.83D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 400 with 69 vectors. Isotropic polarizability for W= 0.000000 113.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.91412 -61.87595 -56.39653 -56.39244 -56.39235 Alpha occ. eigenvalues -- -19.22245 -19.17068 -19.15383 -10.35307 -10.26813 Alpha occ. eigenvalues -- -10.26010 -10.19698 -10.18995 -10.18964 -10.18912 Alpha occ. eigenvalues -- -10.18886 -10.18737 -8.58653 -6.54068 -6.52719 Alpha occ. eigenvalues -- -6.52711 -2.65617 -2.65244 -2.65236 -2.64160 Alpha occ. eigenvalues -- -2.64160 -1.13502 -1.04770 -1.02880 -0.85662 Alpha occ. eigenvalues -- -0.83293 -0.76320 -0.74309 -0.72488 -0.67982 Alpha occ. eigenvalues -- -0.61600 -0.60745 -0.57637 -0.53803 -0.51781 Alpha occ. eigenvalues -- -0.50791 -0.50430 -0.47973 -0.45688 -0.44920 Alpha occ. eigenvalues -- -0.43143 -0.42717 -0.41831 -0.41174 -0.39685 Alpha occ. eigenvalues -- -0.36024 -0.35821 -0.34728 -0.34318 -0.33373 Alpha occ. eigenvalues -- -0.31442 -0.29393 -0.28417 -0.27501 -0.24776 Alpha occ. eigenvalues -- -0.24582 Alpha virt. eigenvalues -- -0.05221 -0.00478 0.00038 0.02156 0.05821 Alpha virt. eigenvalues -- 0.09538 0.10994 0.12025 0.13195 0.14818 Alpha virt. eigenvalues -- 0.16104 0.16442 0.17918 0.18967 0.19281 Alpha virt. eigenvalues -- 0.21900 0.23582 0.25423 0.28279 0.29564 Alpha virt. eigenvalues -- 0.30697 0.32118 0.32370 0.34179 0.36516 Alpha virt. eigenvalues -- 0.42390 0.43386 0.44756 0.46431 0.46963 Alpha virt. eigenvalues -- 0.48112 0.49098 0.50547 0.52906 0.53689 Alpha virt. eigenvalues -- 0.55019 0.55062 0.56860 0.57929 0.58791 Alpha virt. eigenvalues -- 0.59577 0.60860 0.61099 0.61822 0.62215 Alpha virt. eigenvalues -- 0.64150 0.64791 0.65456 0.67450 0.68922 Alpha virt. eigenvalues -- 0.71648 0.73992 0.76118 0.77309 0.79207 Alpha virt. eigenvalues -- 0.81954 0.83178 0.83692 0.83983 0.84497 Alpha virt. eigenvalues -- 0.85523 0.85998 0.88078 0.90247 0.90865 Alpha virt. eigenvalues -- 0.91572 0.93109 0.93535 0.94640 0.97230 Alpha virt. eigenvalues -- 0.99192 0.99898 1.01897 1.04537 1.08457 Alpha virt. eigenvalues -- 1.10210 1.11271 1.12325 1.14693 1.16671 Alpha virt. eigenvalues -- 1.18943 1.20613 1.24558 1.27978 1.31686 Alpha virt. eigenvalues -- 1.34001 1.37363 1.40189 1.43002 1.44176 Alpha virt. eigenvalues -- 1.45836 1.48558 1.49086 1.51313 1.52970 Alpha virt. eigenvalues -- 1.53840 1.59850 1.60713 1.63339 1.66865 Alpha virt. eigenvalues -- 1.70287 1.71599 1.74728 1.76225 1.78376 Alpha virt. eigenvalues -- 1.79813 1.81301 1.81923 1.84114 1.88441 Alpha virt. eigenvalues -- 1.89382 1.91018 1.92296 1.96443 1.97578 Alpha virt. eigenvalues -- 1.99234 2.00070 2.04223 2.05126 2.06575 Alpha virt. eigenvalues -- 2.13328 2.14094 2.14632 2.15439 2.16980 Alpha virt. eigenvalues -- 2.20525 2.28108 2.31131 2.31930 2.33193 Alpha virt. eigenvalues -- 2.37497 2.42011 2.43628 2.44960 2.47179 Alpha virt. eigenvalues -- 2.53788 2.56874 2.59901 2.62264 2.62815 Alpha virt. eigenvalues -- 2.65882 2.72277 2.74081 2.74991 2.75405 Alpha virt. eigenvalues -- 2.80419 2.81869 2.88797 2.92823 2.99399 Alpha virt. eigenvalues -- 3.07151 3.08784 3.41313 3.82735 3.84060 Alpha virt. eigenvalues -- 4.09232 4.12138 4.13280 4.15287 4.21911 Alpha virt. eigenvalues -- 4.33965 4.39121 4.42092 4.60314 4.71389 Alpha virt. eigenvalues -- 8.65162 73.66452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.985778 0.243471 -0.029460 0.009125 0.002430 -0.000246 2 C 0.243471 5.485486 0.266321 -0.082532 -0.091473 0.010139 3 C -0.029460 0.266321 4.383249 0.527411 0.299469 -0.007364 4 O 0.009125 -0.082532 0.527411 8.069779 -0.080067 0.008834 5 O 0.002430 -0.091473 0.299469 -0.080067 8.194982 0.221180 6 H -0.000246 0.010139 -0.007364 0.008834 0.221180 0.347768 7 H -0.032617 0.337477 -0.028197 0.001975 0.002169 -0.000394 8 Br -0.030357 0.214296 -0.031497 -0.000529 -0.000983 -0.000483 9 C 0.336423 -0.035659 0.004646 0.000597 -0.000022 0.000001 10 C -0.050152 -0.001046 -0.000014 -0.000005 0.000000 0.000000 11 C 0.006523 -0.000256 0.000001 0.000000 0.000000 0.000000 12 C 0.000381 0.000022 0.000000 0.000000 0.000000 0.000000 13 C 0.006197 -0.000047 0.000003 0.000000 0.000000 0.000000 14 C -0.049798 -0.010258 0.000124 -0.000002 -0.000002 0.000000 15 H -0.012195 0.000390 -0.000058 0.000003 0.000001 0.000000 16 H -0.000183 -0.000002 0.000000 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 18 H -0.000179 0.000002 0.000000 0.000000 0.000000 0.000000 19 H -0.009765 -0.000174 -0.000025 0.000001 0.000000 0.000000 20 H 0.368955 -0.065427 -0.004101 0.003413 0.000035 -0.000001 21 O 0.212810 -0.045213 0.006279 -0.014404 -0.000041 0.000025 22 H -0.020842 -0.006809 0.002216 0.029866 0.000227 -0.000028 7 8 9 10 11 12 1 C -0.032617 -0.030357 0.336423 -0.050152 0.006523 0.000381 2 C 0.337477 0.214296 -0.035659 -0.001046 -0.000256 0.000022 3 C -0.028197 -0.031497 0.004646 -0.000014 0.000001 0.000000 4 O 0.001975 -0.000529 0.000597 -0.000005 0.000000 0.000000 5 O 0.002169 -0.000983 -0.000022 0.000000 0.000000 0.000000 6 H -0.000394 -0.000483 0.000001 0.000000 0.000000 0.000000 7 H 0.522962 -0.031772 -0.003309 0.000340 -0.000028 -0.000003 8 Br -0.031772 34.971305 -0.006736 0.001233 -0.000150 0.000013 9 C -0.003309 -0.006736 4.725284 0.538367 -0.015503 -0.034464 10 C 0.000340 0.001233 0.538367 4.961036 0.518463 -0.035705 11 C -0.000028 -0.000150 -0.015503 0.518463 4.871467 0.550608 12 C -0.000003 0.000013 -0.034464 -0.035705 0.550608 4.849524 13 C -0.000101 -0.000007 -0.018580 -0.045874 -0.025580 0.546738 14 C 0.004994 0.000349 0.533391 -0.046642 -0.045607 -0.034738 15 H 0.001495 0.000021 -0.041921 0.006128 0.000310 0.004534 16 H 0.000004 0.000000 0.003564 0.000889 0.004560 -0.043170 17 H 0.000000 0.000000 0.000655 0.004797 -0.043084 0.359255 18 H 0.000000 -0.000021 0.003626 -0.038845 0.356891 -0.043076 19 H 0.000073 0.004113 -0.044069 0.354704 -0.044140 0.004704 20 H 0.005856 0.005241 -0.047941 -0.004891 0.000091 0.000004 21 O 0.001860 0.002859 -0.042378 0.001651 -0.000076 0.000004 22 H -0.000511 0.000031 0.006224 -0.000155 0.000004 0.000000 13 14 15 16 17 18 1 C 0.006197 -0.049798 -0.012195 -0.000183 0.000007 -0.000179 2 C -0.000047 -0.010258 0.000390 -0.000002 0.000000 0.000002 3 C 0.000003 0.000124 -0.000058 0.000000 0.000000 0.000000 4 O 0.000000 -0.000002 0.000003 0.000000 0.000000 0.000000 5 O 0.000000 -0.000002 0.000001 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H -0.000101 0.004994 0.001495 0.000004 0.000000 0.000000 8 Br -0.000007 0.000349 0.000021 0.000000 0.000000 -0.000021 9 C -0.018580 0.533391 -0.041921 0.003564 0.000655 0.003626 10 C -0.045874 -0.046642 0.006128 0.000889 0.004797 -0.038845 11 C -0.025580 -0.045607 0.000310 0.004560 -0.043084 0.356891 12 C 0.546738 -0.034738 0.004534 -0.043170 0.359255 -0.043076 13 C 4.879497 0.515048 -0.044531 0.357914 -0.043257 0.004580 14 C 0.515048 4.968850 0.356012 -0.040201 0.004622 0.000839 15 H -0.044531 0.356012 0.576234 -0.005127 -0.000166 0.000016 16 H 0.357914 -0.040201 -0.005127 0.596389 -0.005540 -0.000186 17 H -0.043257 0.004622 -0.000166 -0.005540 0.598198 -0.005576 18 H 0.004580 0.000839 0.000016 -0.000186 -0.005576 0.596107 19 H 0.000345 0.006023 -0.000163 0.000017 -0.000174 -0.005477 20 H -0.000104 0.006421 0.000356 0.000002 0.000000 -0.000008 21 O 0.000294 -0.001825 0.010851 -0.000001 0.000000 0.000000 22 H 0.000001 0.000020 -0.000339 0.000000 0.000000 0.000000 19 20 21 22 1 C -0.009765 0.368955 0.212810 -0.020842 2 C -0.000174 -0.065427 -0.045213 -0.006809 3 C -0.000025 -0.004101 0.006279 0.002216 4 O 0.000001 0.003413 -0.014404 0.029866 5 O 0.000000 0.000035 -0.000041 0.000227 6 H 0.000000 -0.000001 0.000025 -0.000028 7 H 0.000073 0.005856 0.001860 -0.000511 8 Br 0.004113 0.005241 0.002859 0.000031 9 C -0.044069 -0.047941 -0.042378 0.006224 10 C 0.354704 -0.004891 0.001651 -0.000155 11 C -0.044140 0.000091 -0.000076 0.000004 12 C 0.004704 0.000004 0.000004 0.000000 13 C 0.000345 -0.000104 0.000294 0.000001 14 C 0.006023 0.006421 -0.001825 0.000020 15 H -0.000163 0.000356 0.010851 -0.000339 16 H 0.000017 0.000002 -0.000001 0.000000 17 H -0.000174 0.000000 0.000000 0.000000 18 H -0.005477 -0.000008 0.000000 0.000000 19 H 0.593060 0.006168 0.000062 -0.000011 20 H 0.006168 0.612826 -0.032617 -0.006400 21 O 0.000062 -0.032617 8.311296 0.227356 22 H -0.000011 -0.006400 0.227356 0.348232 Mulliken charges: 1 1 C 0.063695 2 C -0.218708 3 C 0.610998 4 O -0.473464 5 O -0.547903 6 H 0.420569 7 H 0.217729 8 Br -0.096928 9 C 0.137803 10 C -0.164279 11 C -0.134493 12 C -0.124630 13 C -0.132536 14 C -0.167620 15 H 0.148149 16 H 0.131070 17 H 0.130264 18 H 0.131307 19 H 0.134730 20 H 0.152122 21 O -0.638793 22 H 0.420918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215817 2 C -0.000979 3 C 0.610998 4 O -0.473464 5 O -0.127334 8 Br -0.096928 9 C 0.137803 10 C -0.029549 11 C -0.003186 12 C 0.005634 13 C -0.001466 14 C -0.019471 21 O -0.217875 APT charges: 1 1 C 0.543024 2 C 0.159292 3 C 1.066084 4 O -0.723659 5 O -0.694206 6 H 0.293716 7 H 0.006380 8 Br -0.233729 9 C -0.012954 10 C -0.041093 11 C -0.005885 12 C -0.014440 13 C -0.004661 14 C -0.051388 15 H 0.051913 16 H 0.009866 17 H 0.013343 18 H 0.012453 19 H 0.030202 20 H -0.050840 21 O -0.684744 22 H 0.331327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.492184 2 C 0.165671 3 C 1.066084 4 O -0.723659 5 O -0.400490 8 Br -0.233729 9 C -0.012954 10 C -0.010891 11 C 0.006568 12 C -0.001097 13 C 0.005205 14 C 0.000525 21 O -0.353418 Electronic spatial extent (au): = 3328.8334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9997 Y= -0.0773 Z= 0.8717 Tot= 1.3287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.4012 YY= -89.0044 ZZ= -86.2949 XY= 5.3937 XZ= 1.4524 YZ= 5.4200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8323 YY= -5.7709 ZZ= -3.0614 XY= 5.3937 XZ= 1.4524 YZ= 5.4200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.9187 YYY= -46.5267 ZZZ= -0.6463 XYY= 24.3187 XXY= -8.9215 XXZ= 26.0923 XZZ= 16.0232 YZZ= -9.5094 YYZ= 1.8589 XYZ= -1.6777 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2436.1711 YYYY= -866.2463 ZZZZ= -326.1144 XXXY= 60.5427 XXXZ= 30.8237 YYYX= -18.4877 YYYZ= -0.6738 ZZZX= 2.3180 ZZZY= -3.7761 XXYY= -615.3327 XXZZ= -542.1013 YYZZ= -193.8777 XXYZ= 57.6877 YYXZ= 6.3879 ZZXY= -13.7673 N-N= 1.104708120510D+03 E-N=-9.681980324711D+03 KE= 3.124787239910D+03 Exact polarizability: 141.803 13.013 111.292 -10.257 13.308 85.921 Approx polarizability: 192.254 22.040 193.417 -21.576 27.020 151.737 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0983 -0.0137 0.0067 0.0095 0.5517 10.6313 Low frequencies --- 35.3834 53.4943 68.4404 Diagonal vibrational polarizability: 31.7857973 24.4073233 27.9904451 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 35.0986 53.4826 68.4389 Red. masses -- 5.7370 5.3059 7.8511 Frc consts -- 0.0042 0.0089 0.0217 IR Inten -- 0.2357 1.2081 1.3222 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 0.00 -0.06 -0.09 -0.03 -0.05 0.15 2 6 0.03 0.05 0.00 -0.03 -0.01 -0.02 0.03 -0.05 0.06 3 6 0.04 0.00 -0.09 -0.04 0.02 0.06 -0.01 -0.01 -0.08 4 8 -0.01 0.01 -0.10 0.05 -0.10 0.00 -0.08 -0.17 -0.22 5 8 0.11 -0.06 -0.18 -0.14 0.19 0.21 0.04 0.22 -0.03 6 1 0.10 -0.08 -0.23 -0.12 0.18 0.27 0.02 0.21 -0.14 7 1 0.08 0.12 0.00 -0.09 -0.02 -0.04 0.12 -0.08 0.09 8 35 -0.07 0.03 0.11 0.02 -0.01 -0.02 0.12 -0.04 0.01 9 6 0.03 0.00 -0.01 0.00 -0.02 -0.04 -0.04 -0.04 0.12 10 6 0.00 0.12 -0.18 -0.11 0.09 -0.12 -0.07 0.04 0.02 11 6 0.01 0.07 -0.21 -0.10 0.12 -0.06 -0.14 0.14 -0.13 12 6 0.04 -0.08 -0.08 0.02 0.03 0.09 -0.18 0.16 -0.18 13 6 0.07 -0.20 0.09 0.13 -0.07 0.17 -0.14 0.07 -0.06 14 6 0.06 -0.16 0.12 0.12 -0.10 0.10 -0.07 -0.03 0.09 15 1 0.08 -0.24 0.25 0.20 -0.18 0.16 -0.06 -0.08 0.17 16 1 0.09 -0.32 0.20 0.22 -0.14 0.28 -0.17 0.09 -0.09 17 1 0.04 -0.12 -0.10 0.02 0.05 0.14 -0.24 0.25 -0.31 18 1 -0.02 0.17 -0.34 -0.19 0.20 -0.12 -0.16 0.20 -0.22 19 1 -0.02 0.24 -0.28 -0.20 0.15 -0.22 -0.04 0.03 0.05 20 1 0.03 0.07 0.00 -0.01 -0.14 -0.06 -0.06 0.02 0.12 21 8 -0.01 0.04 0.04 0.01 -0.05 -0.19 -0.02 -0.05 0.22 22 1 -0.02 0.07 0.03 0.02 -0.09 -0.19 -0.10 -0.01 0.08 4 5 6 A A A Frequencies -- 77.9061 163.5999 169.0149 Red. masses -- 9.2634 9.2891 7.2620 Frc consts -- 0.0331 0.1465 0.1222 IR Inten -- 1.0263 1.8611 0.3460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.12 -0.05 0.07 -0.02 -0.03 0.06 -0.11 0.10 2 6 0.00 -0.03 -0.01 0.07 -0.10 -0.08 0.13 0.04 0.11 3 6 -0.02 0.06 0.04 -0.01 0.14 -0.03 0.13 0.03 0.05 4 8 -0.10 0.37 0.23 -0.15 0.31 0.04 0.10 0.00 0.02 5 8 0.08 -0.23 -0.16 0.05 0.35 -0.02 0.16 0.09 0.05 6 1 0.04 -0.12 -0.11 -0.05 0.63 0.04 0.15 0.09 0.00 7 1 -0.02 -0.02 -0.02 0.06 -0.10 -0.08 0.17 0.03 0.12 8 35 0.11 -0.03 0.04 -0.11 -0.16 0.01 -0.11 0.08 -0.06 9 6 -0.03 -0.09 0.00 0.09 -0.03 -0.05 0.09 -0.19 0.18 10 6 -0.15 -0.01 -0.02 0.06 -0.03 -0.02 0.08 -0.17 0.16 11 6 -0.20 0.13 -0.05 0.06 0.02 0.01 -0.01 -0.02 -0.01 12 6 -0.13 0.18 -0.03 0.09 0.07 0.00 -0.08 0.09 -0.14 13 6 0.00 0.08 0.02 0.13 0.07 -0.03 -0.02 0.00 -0.04 14 6 0.04 -0.06 0.04 0.13 0.01 -0.05 0.07 -0.15 0.13 15 1 0.13 -0.11 0.05 0.18 0.01 -0.09 0.09 -0.18 0.18 16 1 0.06 0.12 0.04 0.16 0.10 -0.03 -0.06 0.07 -0.11 17 1 -0.17 0.30 -0.06 0.09 0.11 0.02 -0.17 0.24 -0.31 18 1 -0.30 0.21 -0.08 0.02 0.02 0.04 -0.03 0.02 -0.06 19 1 -0.21 -0.04 -0.04 0.04 -0.06 -0.02 0.11 -0.22 0.22 20 1 -0.05 -0.22 -0.02 0.08 0.10 -0.07 0.05 -0.26 0.14 21 8 -0.10 -0.11 -0.19 0.05 -0.04 0.16 -0.07 -0.09 -0.17 22 1 -0.03 -0.13 -0.06 0.02 0.03 0.13 -0.06 -0.09 -0.16 7 8 9 A A A Frequencies -- 225.1143 244.1872 275.4013 Red. masses -- 5.3331 7.5616 5.5633 Frc consts -- 0.1592 0.2657 0.2486 IR Inten -- 3.1717 3.8224 0.1047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.09 -0.06 0.07 -0.07 0.04 -0.09 0.05 2 6 0.01 0.03 -0.13 0.12 0.03 -0.26 0.09 -0.02 0.11 3 6 0.04 -0.01 -0.06 0.17 0.06 -0.15 0.13 0.01 0.07 4 8 0.15 -0.02 -0.03 0.41 0.15 0.00 0.08 -0.01 0.04 5 8 -0.09 -0.06 0.04 -0.05 0.03 0.05 0.24 0.09 0.01 6 1 -0.04 -0.12 0.14 0.00 0.07 0.30 0.19 0.14 -0.12 7 1 -0.01 0.10 -0.14 0.21 0.08 -0.24 0.10 -0.01 0.11 8 35 0.00 0.06 0.02 -0.01 -0.07 0.02 -0.02 0.03 -0.01 9 6 0.03 -0.17 -0.12 -0.07 0.07 0.10 -0.08 -0.02 -0.12 10 6 -0.07 -0.17 -0.04 -0.05 0.06 0.08 -0.21 0.04 -0.15 11 6 -0.10 -0.02 0.04 -0.05 -0.01 0.01 -0.17 -0.01 0.01 12 6 -0.01 0.10 0.03 -0.13 -0.06 -0.02 -0.06 -0.13 0.17 13 6 0.12 0.05 -0.02 -0.18 -0.06 0.03 -0.06 -0.01 -0.02 14 6 0.13 -0.10 -0.10 -0.16 0.00 0.10 -0.12 0.05 -0.19 15 1 0.24 -0.13 -0.16 -0.24 0.01 0.16 -0.13 0.09 -0.26 16 1 0.22 0.13 -0.01 -0.23 -0.09 0.01 0.01 0.01 0.02 17 1 -0.04 0.22 0.06 -0.14 -0.10 -0.08 0.03 -0.25 0.38 18 1 -0.21 0.00 0.10 0.03 -0.02 -0.04 -0.19 -0.02 0.04 19 1 -0.16 -0.27 -0.03 -0.01 0.09 0.08 -0.30 0.04 -0.21 20 1 0.06 0.24 -0.15 -0.27 0.11 -0.14 0.13 -0.11 0.08 21 8 -0.16 -0.01 0.27 0.02 0.06 -0.03 0.09 -0.10 0.06 22 1 -0.21 0.20 0.27 0.00 0.06 -0.09 0.11 -0.13 0.06 10 11 12 A A A Frequencies -- 315.9615 404.7073 417.2036 Red. masses -- 7.5436 5.2402 3.0191 Frc consts -- 0.4437 0.5057 0.3096 IR Inten -- 3.9788 1.0250 0.6057 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 -0.04 0.02 0.21 -0.11 0.00 -0.02 0.02 2 6 -0.04 -0.07 -0.08 -0.06 0.07 0.00 0.01 0.00 0.00 3 6 -0.09 0.02 -0.08 0.00 -0.01 0.11 0.00 0.00 -0.02 4 8 -0.05 0.09 -0.02 -0.06 -0.07 0.05 0.01 0.01 -0.01 5 8 -0.18 -0.03 -0.05 0.15 0.04 0.00 -0.02 -0.01 0.00 6 1 -0.16 0.01 0.09 0.10 0.04 -0.20 -0.01 -0.01 0.03 7 1 -0.05 0.04 -0.10 -0.19 0.02 -0.03 0.02 0.00 0.01 8 35 -0.01 0.09 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 9 6 -0.01 -0.03 0.01 -0.03 0.04 -0.16 0.00 0.00 0.02 10 6 -0.02 -0.07 0.06 -0.04 -0.15 0.09 0.09 -0.12 0.15 11 6 -0.04 -0.04 0.02 -0.10 -0.05 0.07 -0.06 0.14 -0.15 12 6 -0.08 0.01 -0.04 -0.17 0.08 -0.07 0.02 -0.01 0.00 13 6 -0.03 -0.05 0.01 0.01 -0.11 0.07 0.08 -0.12 0.14 14 6 0.00 -0.08 0.05 0.00 -0.13 -0.02 -0.08 0.15 -0.15 15 1 0.01 -0.11 0.11 0.03 -0.18 0.05 -0.17 0.30 -0.32 16 1 -0.02 -0.05 0.01 0.14 -0.15 0.19 0.15 -0.27 0.30 17 1 -0.12 0.07 -0.10 -0.24 0.22 -0.16 0.02 -0.02 0.01 18 1 -0.03 -0.05 0.02 -0.08 -0.08 0.12 -0.15 0.29 -0.33 19 1 -0.02 -0.11 0.09 -0.06 -0.33 0.20 0.18 -0.26 0.31 20 1 -0.07 -0.10 -0.06 0.10 0.27 -0.10 0.00 -0.02 0.02 21 8 0.50 -0.16 0.11 0.13 0.24 -0.04 -0.01 -0.02 0.00 22 1 0.49 -0.43 -0.09 0.19 0.13 0.02 -0.03 -0.01 -0.03 13 14 15 A A A Frequencies -- 478.1624 528.6036 571.5371 Red. masses -- 4.2579 3.9856 2.6857 Frc consts -- 0.5736 0.6562 0.5169 IR Inten -- 1.3094 7.4934 70.3723 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.18 0.11 0.10 0.00 0.09 -0.01 0.10 2 6 0.01 0.19 0.22 0.11 -0.05 -0.09 0.11 -0.07 0.08 3 6 -0.03 0.19 -0.02 0.04 -0.13 -0.05 0.06 -0.08 -0.11 4 8 0.08 0.06 -0.10 -0.15 0.01 -0.01 -0.04 0.05 -0.05 5 8 -0.16 -0.04 -0.03 -0.03 -0.05 0.06 -0.07 -0.05 0.02 6 1 0.05 -0.55 -0.07 -0.10 0.32 0.40 -0.12 0.34 0.49 7 1 0.14 0.08 0.27 0.16 -0.03 -0.07 0.33 -0.05 0.14 8 35 0.00 -0.05 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 9 6 0.03 -0.08 0.00 0.15 -0.14 0.13 -0.02 0.10 -0.13 10 6 -0.03 -0.05 -0.05 -0.02 -0.01 0.03 -0.01 0.04 -0.03 11 6 -0.05 0.00 0.00 -0.09 0.08 -0.04 0.03 -0.03 0.08 12 6 0.00 -0.02 0.05 -0.04 -0.12 0.13 -0.08 0.06 -0.06 13 6 0.01 0.02 -0.04 -0.06 0.03 -0.10 0.01 -0.06 0.05 14 6 0.02 -0.06 -0.06 0.01 -0.07 -0.03 -0.03 -0.01 -0.05 15 1 0.05 -0.05 -0.09 -0.11 0.06 -0.15 0.02 -0.11 0.10 16 1 0.05 0.08 -0.06 -0.08 0.23 -0.26 0.13 -0.17 0.22 17 1 0.01 -0.02 0.11 -0.01 -0.15 0.19 -0.08 0.05 -0.07 18 1 -0.10 0.02 0.00 -0.14 0.22 -0.23 0.13 -0.17 0.23 19 1 -0.08 -0.07 -0.07 -0.17 0.06 -0.13 0.02 -0.10 0.09 20 1 0.20 -0.05 0.25 0.04 0.15 -0.03 0.22 -0.07 0.15 21 8 0.07 0.10 -0.02 0.03 0.15 -0.05 -0.05 0.00 -0.04 22 1 -0.08 0.03 -0.40 0.02 0.15 -0.07 0.02 0.05 0.16 16 17 18 A A A Frequencies -- 583.1199 607.5011 634.7604 Red. masses -- 1.0993 2.5090 6.2844 Frc consts -- 0.2202 0.5456 1.4919 IR Inten -- 153.7629 40.9439 0.9479 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.12 0.04 0.11 0.01 0.00 -0.02 2 6 -0.01 0.03 0.02 -0.08 -0.02 0.06 -0.01 -0.01 -0.03 3 6 0.00 0.01 -0.01 -0.04 -0.09 -0.05 -0.01 0.01 0.01 4 8 0.01 0.00 -0.02 0.10 -0.01 0.05 0.01 -0.01 0.01 5 8 -0.02 0.02 -0.01 0.01 0.01 -0.09 0.00 0.01 -0.01 6 1 0.03 -0.14 -0.07 -0.26 0.78 0.18 0.02 -0.08 -0.11 7 1 -0.01 0.03 0.02 0.06 -0.03 0.10 -0.05 -0.01 -0.04 8 35 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.01 0.01 -0.09 -0.06 0.02 0.02 -0.10 -0.09 10 6 0.00 0.00 0.01 0.00 -0.10 -0.06 0.23 -0.08 -0.18 11 6 -0.01 0.01 0.00 -0.01 -0.04 -0.05 0.22 0.26 0.10 12 6 -0.01 -0.01 0.02 0.11 0.03 0.00 -0.01 0.09 0.11 13 6 -0.01 0.00 -0.01 0.02 0.06 0.03 -0.25 0.11 0.21 14 6 0.00 -0.01 0.00 0.01 0.00 0.02 -0.20 -0.23 -0.08 15 1 -0.02 0.01 -0.02 0.10 0.01 -0.08 -0.09 -0.23 -0.17 16 1 -0.01 0.03 -0.03 -0.04 0.06 -0.01 -0.12 0.23 0.21 17 1 -0.01 -0.01 0.01 0.10 0.04 0.00 0.00 -0.22 -0.18 18 1 -0.01 0.04 -0.03 -0.13 0.01 -0.02 0.09 0.29 0.16 19 1 -0.02 0.01 -0.01 0.04 -0.04 -0.08 0.10 -0.18 -0.21 20 1 0.04 -0.03 0.00 -0.11 0.00 0.12 0.02 0.01 -0.03 21 8 -0.02 0.00 -0.04 0.03 0.08 -0.03 0.00 -0.03 0.00 22 1 0.43 -0.10 0.88 0.17 -0.15 0.11 -0.03 -0.01 -0.06 19 20 21 A A A Frequencies -- 661.1628 688.2376 713.7622 Red. masses -- 3.4728 2.5272 1.8572 Frc consts -- 0.8944 0.7053 0.5575 IR Inten -- 38.4720 115.8896 31.0554 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.03 -0.05 -0.02 -0.03 -0.09 0.00 0.00 0.00 2 6 -0.11 0.02 0.08 -0.01 0.23 0.02 0.00 0.01 0.00 3 6 -0.12 0.01 0.02 0.06 0.11 0.06 -0.01 0.01 0.01 4 8 0.13 -0.05 0.07 -0.07 -0.02 -0.09 0.01 -0.01 0.01 5 8 -0.03 0.01 -0.15 0.06 -0.11 0.04 0.00 0.00 -0.01 6 1 -0.29 0.66 -0.07 -0.08 0.56 0.65 -0.02 0.04 -0.02 7 1 -0.21 0.06 0.05 -0.16 0.28 -0.04 -0.03 0.01 -0.01 8 35 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 9 6 0.14 0.06 -0.03 -0.02 0.00 0.01 0.05 -0.07 0.08 10 6 0.03 0.10 0.11 0.01 0.00 0.00 -0.03 0.05 -0.05 11 6 0.00 0.10 0.05 0.01 0.00 -0.01 0.05 -0.08 0.11 12 6 -0.13 -0.07 0.05 0.02 0.00 0.00 -0.04 0.04 -0.05 13 6 0.00 -0.06 -0.09 -0.02 0.02 0.02 0.05 -0.09 0.10 14 6 0.04 -0.06 -0.03 -0.01 0.01 0.03 -0.03 0.04 -0.07 15 1 -0.10 -0.04 0.06 -0.01 0.02 0.01 -0.18 0.29 -0.36 16 1 0.09 0.03 -0.10 -0.05 0.01 0.00 -0.05 0.12 -0.13 17 1 -0.12 -0.08 0.05 0.02 -0.01 -0.02 -0.21 0.34 -0.39 18 1 0.15 0.09 -0.07 -0.01 0.01 -0.01 -0.06 0.13 -0.13 19 1 -0.06 0.03 0.10 0.02 0.01 0.00 -0.20 0.33 -0.37 20 1 0.23 -0.04 -0.02 -0.04 -0.03 -0.09 -0.03 0.00 0.00 21 8 -0.04 -0.05 0.02 0.02 -0.07 0.03 0.00 0.01 0.00 22 1 -0.15 0.15 -0.09 0.03 -0.06 0.08 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 773.1962 795.2857 832.4435 Red. masses -- 1.8638 4.6941 3.9979 Frc consts -- 0.6565 1.7493 1.6323 IR Inten -- 25.0178 25.0230 4.4659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.02 0.01 0.04 0.29 -0.03 -0.12 2 6 0.00 -0.04 0.05 0.05 -0.32 -0.06 0.09 0.03 0.03 3 6 0.03 -0.01 -0.03 -0.06 0.37 0.19 -0.06 -0.02 0.03 4 8 0.00 0.02 -0.02 0.04 -0.06 -0.11 0.01 -0.04 0.06 5 8 0.00 0.00 0.02 0.01 -0.10 -0.05 -0.07 0.02 -0.07 6 1 0.04 -0.06 0.07 -0.04 0.23 0.30 -0.12 0.08 -0.19 7 1 0.05 -0.03 0.06 -0.13 -0.69 -0.07 -0.02 0.12 -0.02 8 35 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 9 6 -0.07 0.12 -0.14 -0.01 0.00 0.00 0.01 -0.01 0.00 10 6 0.03 -0.06 0.07 0.00 -0.02 -0.01 -0.05 -0.07 -0.06 11 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.08 -0.14 -0.09 12 6 0.05 -0.08 0.08 0.01 0.01 0.00 0.11 0.02 -0.04 13 6 0.00 0.01 0.00 -0.01 0.01 0.01 -0.12 0.09 0.16 14 6 0.03 -0.05 0.07 -0.01 0.01 0.00 -0.06 0.10 0.13 15 1 -0.03 0.05 -0.05 0.02 -0.01 0.01 -0.06 0.14 0.07 16 1 -0.21 0.32 -0.37 -0.02 -0.01 0.02 -0.36 -0.02 0.07 17 1 -0.18 0.32 -0.36 0.02 0.01 0.01 0.10 0.01 -0.08 18 1 -0.21 0.35 -0.39 -0.04 -0.01 0.00 -0.22 -0.14 0.04 19 1 -0.05 0.09 -0.10 -0.01 -0.01 -0.02 0.03 -0.08 -0.01 20 1 0.09 -0.02 0.02 -0.01 0.07 0.01 0.46 0.02 -0.10 21 8 -0.01 -0.02 0.00 -0.01 0.07 -0.04 -0.01 0.01 0.01 22 1 -0.04 0.02 -0.03 0.07 0.05 0.13 -0.11 0.41 0.04 25 26 27 A A A Frequencies -- 859.6933 915.9775 943.9292 Red. masses -- 1.2513 1.8043 2.4665 Frc consts -- 0.5449 0.8919 1.2948 IR Inten -- 0.0954 1.2849 4.4488 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.01 -0.01 0.07 -0.03 0.01 0.08 2 6 0.00 0.01 0.00 0.11 0.08 -0.10 0.19 0.10 -0.10 3 6 0.00 0.00 0.00 -0.04 0.02 0.06 -0.05 0.03 0.08 4 8 0.00 0.00 0.00 -0.02 -0.05 0.05 -0.03 -0.07 0.07 5 8 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.05 6 1 0.00 0.00 -0.01 -0.09 0.09 -0.15 -0.13 0.11 -0.20 7 1 0.01 0.01 0.00 0.18 0.02 -0.08 0.37 0.02 -0.05 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.06 0.07 -0.07 10 6 0.03 -0.05 0.06 -0.03 0.05 -0.06 0.04 -0.07 0.07 11 6 0.02 -0.05 0.04 0.01 -0.01 0.03 -0.01 0.03 -0.02 12 6 0.00 0.01 -0.01 0.03 -0.05 0.07 -0.03 0.04 -0.04 13 6 -0.03 0.05 -0.05 0.01 0.00 -0.02 0.03 -0.03 0.00 14 6 -0.03 0.04 -0.05 -0.02 0.03 -0.07 0.03 -0.06 0.03 15 1 0.15 -0.27 0.33 0.17 -0.30 0.33 -0.10 0.18 -0.27 16 1 0.18 -0.32 0.37 0.05 -0.01 0.01 -0.03 0.13 -0.15 17 1 0.03 -0.04 0.05 -0.20 0.35 -0.36 0.14 -0.24 0.31 18 1 -0.17 0.27 -0.30 -0.08 0.14 -0.14 0.07 -0.10 0.12 19 1 -0.20 0.34 -0.38 0.19 -0.31 0.35 -0.19 0.33 -0.37 20 1 0.02 -0.01 0.00 -0.12 -0.01 0.04 -0.11 -0.02 0.07 21 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 0.00 22 1 -0.01 0.01 0.00 0.03 -0.07 0.02 0.02 -0.11 0.01 28 29 30 A A A Frequencies -- 968.7965 996.0448 1019.1157 Red. masses -- 1.3576 1.2541 6.2240 Frc consts -- 0.7508 0.7330 3.8086 IR Inten -- 0.2201 0.2907 0.7069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.01 2 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 7 1 -0.03 0.00 0.00 0.02 0.00 0.01 -0.01 0.02 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.01 -0.01 10 6 0.02 -0.04 0.05 0.01 -0.01 0.01 -0.19 0.21 0.28 11 6 -0.04 0.06 -0.07 -0.02 0.04 -0.04 -0.02 -0.06 -0.04 12 6 0.02 -0.02 0.02 0.03 -0.06 0.06 0.35 0.11 -0.09 13 6 0.02 -0.04 0.05 -0.03 0.05 -0.06 -0.03 0.04 0.04 14 6 -0.04 0.06 -0.07 0.02 -0.03 0.04 -0.15 -0.32 -0.19 15 1 0.18 -0.33 0.40 -0.11 0.22 -0.27 -0.15 -0.28 -0.29 16 1 -0.14 0.24 -0.27 0.20 -0.34 0.40 0.03 0.03 0.07 17 1 -0.07 0.14 -0.16 -0.21 0.34 -0.39 0.36 0.12 -0.10 18 1 0.20 -0.36 0.39 0.16 -0.27 0.29 0.01 -0.04 -0.05 19 1 -0.14 0.24 -0.26 -0.07 0.11 -0.13 -0.14 0.22 0.32 20 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1055.8247 1064.6004 1078.8925 Red. masses -- 2.8274 4.1296 3.6737 Frc consts -- 1.8571 2.7576 2.5195 IR Inten -- 3.1393 9.2082 45.0428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.12 0.17 -0.17 0.26 0.04 0.33 0.06 2 6 0.09 -0.03 0.09 -0.20 0.08 -0.24 -0.06 0.01 -0.02 3 6 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.00 -0.01 -0.01 4 8 0.00 -0.01 0.01 0.00 0.02 -0.03 0.01 0.01 -0.02 5 8 -0.03 0.01 -0.03 0.07 -0.02 0.07 0.01 0.00 0.01 6 1 -0.01 -0.01 0.02 0.01 0.04 -0.09 0.01 0.00 0.03 7 1 0.12 0.09 0.09 -0.37 -0.05 -0.28 -0.02 -0.28 0.02 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 -0.04 0.02 -0.01 0.05 -0.05 0.08 0.04 0.03 10 6 -0.06 -0.05 -0.02 -0.01 -0.05 0.00 0.04 -0.04 -0.08 11 6 0.04 0.17 0.13 -0.01 0.06 0.05 -0.07 -0.03 0.01 12 6 0.13 0.03 -0.04 0.08 0.03 -0.02 0.05 0.06 0.02 13 6 0.03 -0.13 -0.14 0.01 -0.06 -0.06 0.02 -0.05 -0.06 14 6 -0.05 0.04 0.05 -0.02 0.00 0.04 -0.07 -0.02 0.02 15 1 -0.27 0.06 0.22 -0.25 0.12 0.04 -0.42 0.04 0.25 16 1 -0.27 -0.38 -0.19 -0.14 -0.21 -0.07 -0.02 -0.10 -0.06 17 1 0.15 -0.01 -0.09 0.08 0.05 -0.01 0.04 0.28 0.23 18 1 -0.22 0.22 0.31 -0.19 0.08 0.20 -0.38 0.02 0.22 19 1 -0.32 -0.27 -0.04 -0.21 -0.06 -0.13 0.06 -0.08 -0.04 20 1 -0.02 -0.01 -0.12 0.20 -0.22 0.28 0.07 0.31 0.06 21 8 0.01 0.05 0.01 -0.01 0.07 -0.02 -0.01 -0.24 -0.04 22 1 0.01 0.02 0.00 0.01 0.14 0.05 -0.07 -0.04 -0.02 34 35 36 A A A Frequencies -- 1117.6158 1162.7874 1181.6129 Red. masses -- 1.6770 1.2633 1.9539 Frc consts -- 1.2341 1.0064 1.6073 IR Inten -- 3.4663 14.9184 223.9055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.03 0.01 0.04 0.06 -0.02 0.00 -0.07 2 6 -0.03 0.03 -0.03 0.00 -0.10 0.00 -0.02 0.00 0.00 3 6 -0.01 -0.01 -0.01 -0.04 0.04 0.01 -0.16 0.03 -0.06 4 8 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.04 -0.06 5 8 0.01 0.00 0.01 0.02 -0.01 0.02 0.08 -0.07 0.14 6 1 0.00 0.01 -0.01 -0.02 0.02 -0.06 -0.22 0.24 -0.52 7 1 0.07 -0.30 0.04 0.00 0.94 -0.11 0.63 -0.06 0.19 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.04 -0.03 0.02 0.01 -0.01 0.00 -0.02 0.01 10 6 -0.10 0.00 0.05 -0.01 -0.01 0.00 0.00 0.01 0.00 11 6 0.04 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.06 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 13 6 -0.05 0.02 0.05 -0.01 0.00 0.01 0.01 0.00 0.00 14 6 0.09 0.06 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 15 1 0.39 0.00 -0.16 0.06 0.00 -0.02 -0.07 0.01 0.04 16 1 -0.27 -0.13 0.02 -0.06 -0.03 0.00 0.07 0.04 0.01 17 1 0.03 -0.38 -0.35 0.01 -0.06 -0.05 0.00 0.00 0.00 18 1 0.21 0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.40 -0.24 0.01 -0.10 -0.08 -0.01 0.06 0.03 0.02 20 1 0.13 0.13 0.05 -0.12 0.14 0.00 0.20 -0.13 0.02 21 8 0.00 -0.06 -0.01 -0.01 -0.02 -0.02 0.02 0.00 0.01 22 1 0.00 -0.08 -0.02 0.01 -0.05 0.00 -0.01 0.17 0.06 37 38 39 A A A Frequencies -- 1193.6243 1213.0686 1222.8251 Red. masses -- 1.1059 1.1819 2.4233 Frc consts -- 0.9283 1.0247 2.1350 IR Inten -- 1.1092 6.3754 32.7261 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.02 0.00 -0.11 -0.07 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 -0.02 0.02 -0.05 7 1 0.01 -0.01 0.01 -0.02 0.02 -0.01 0.12 -0.10 0.05 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.01 0.00 -0.07 -0.01 0.03 0.26 0.07 -0.08 10 6 0.00 -0.01 0.00 0.03 0.03 0.01 0.06 0.03 -0.01 11 6 0.04 0.00 -0.02 -0.03 0.02 0.03 -0.08 -0.06 -0.01 12 6 0.00 0.05 0.04 -0.01 -0.01 0.00 0.01 0.01 0.00 13 6 -0.03 -0.03 -0.01 -0.02 -0.04 -0.02 -0.09 0.01 0.05 14 6 0.00 -0.01 -0.01 0.03 -0.01 -0.03 0.06 0.01 -0.02 15 1 0.17 -0.04 -0.11 0.47 -0.10 -0.30 -0.05 0.04 0.05 16 1 -0.39 -0.30 -0.07 -0.27 -0.22 -0.07 -0.48 -0.29 0.00 17 1 -0.03 0.49 0.46 -0.01 -0.04 -0.03 0.01 0.04 0.04 18 1 0.40 -0.06 -0.26 -0.36 0.07 0.26 -0.41 -0.01 0.21 19 1 -0.10 -0.08 -0.02 0.43 0.34 0.07 -0.01 -0.05 -0.02 20 1 0.00 -0.01 0.00 0.02 0.02 0.00 -0.18 -0.09 -0.02 21 8 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.05 0.03 22 1 -0.01 0.04 0.01 -0.03 0.15 0.03 0.09 -0.49 -0.09 40 41 42 A A A Frequencies -- 1255.4612 1282.8141 1363.5386 Red. masses -- 1.2236 1.2999 4.9062 Frc consts -- 1.1363 1.2603 5.3744 IR Inten -- 49.1110 34.2466 6.5490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.03 0.04 2 6 -0.04 -0.01 -0.04 -0.09 -0.01 -0.05 0.01 0.00 0.01 3 6 0.01 0.01 0.02 -0.01 0.03 0.01 0.01 0.00 0.00 4 8 0.00 -0.01 0.01 -0.01 -0.04 0.05 0.00 0.00 0.00 5 8 0.00 0.01 -0.02 0.02 0.03 -0.05 0.00 0.00 0.00 6 1 0.08 -0.08 0.16 0.24 -0.21 0.46 -0.01 0.01 -0.01 7 1 0.23 0.12 0.02 0.57 0.11 0.13 -0.10 0.02 -0.02 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.08 -0.04 0.03 0.02 0.02 0.03 -0.18 -0.18 10 6 0.01 0.03 0.02 0.00 -0.01 -0.01 0.20 0.14 0.03 11 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.20 0.03 0.13 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.18 -0.16 13 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.18 0.15 0.03 14 6 -0.03 0.02 0.03 0.01 0.00 -0.01 -0.20 0.03 0.12 15 1 -0.10 0.03 0.08 0.02 0.00 -0.02 0.15 -0.04 -0.09 16 1 -0.05 -0.05 -0.01 -0.01 0.00 0.01 -0.20 -0.15 -0.02 17 1 0.00 0.06 0.05 0.00 -0.01 0.00 -0.01 0.19 0.17 18 1 0.09 0.00 -0.04 -0.05 0.00 0.02 0.17 -0.02 -0.12 19 1 0.20 0.18 0.06 -0.07 -0.08 -0.01 -0.18 -0.15 -0.03 20 1 0.67 0.29 0.06 -0.01 -0.39 0.11 -0.40 -0.15 0.00 21 8 -0.02 0.01 0.00 0.02 -0.01 0.01 0.03 -0.02 -0.01 22 1 0.08 -0.46 -0.10 -0.06 0.35 0.07 -0.06 0.43 0.09 43 44 45 A A A Frequencies -- 1369.6594 1376.1645 1420.2107 Red. masses -- 1.2926 1.2931 2.4313 Frc consts -- 1.4287 1.4429 2.8893 IR Inten -- 15.5333 4.6706 102.6358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 0.07 -0.06 0.03 0.04 -0.04 0.01 2 6 0.02 -0.01 0.00 -0.02 0.03 0.02 -0.15 -0.02 -0.02 3 6 0.02 0.00 0.01 -0.08 0.01 -0.04 0.27 0.01 0.13 4 8 0.00 0.00 0.00 0.01 -0.01 0.02 -0.03 0.01 -0.03 5 8 -0.01 0.00 0.00 0.03 0.01 0.00 -0.09 -0.01 -0.02 6 1 -0.04 0.03 -0.06 0.13 -0.10 0.23 -0.29 0.22 -0.51 7 1 -0.13 0.05 -0.05 0.22 -0.11 0.11 0.53 0.05 0.19 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.06 -0.06 -0.01 -0.02 -0.03 0.00 0.00 0.00 10 6 -0.05 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 11 6 -0.02 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 0.00 12 6 -0.01 0.04 0.04 0.00 0.02 0.01 0.00 0.00 0.00 13 6 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 14 6 0.06 0.00 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 15 1 -0.40 0.08 0.26 -0.16 0.03 0.09 -0.04 0.01 0.02 16 1 -0.29 -0.21 -0.03 -0.09 -0.07 -0.01 -0.02 -0.01 0.00 17 1 0.01 -0.21 -0.19 0.00 -0.07 -0.07 0.00 -0.02 -0.02 18 1 0.26 -0.03 -0.16 0.11 -0.01 -0.07 0.01 0.00 -0.01 19 1 0.37 0.29 0.07 0.14 0.12 0.01 0.01 0.01 0.00 20 1 -0.03 -0.32 0.12 -0.48 0.62 -0.31 -0.22 0.27 -0.15 21 8 0.02 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 22 1 -0.03 0.23 0.05 0.01 0.03 0.02 -0.03 0.11 0.00 46 47 48 A A A Frequencies -- 1452.7303 1503.1972 1547.9555 Red. masses -- 1.5453 2.1877 2.2636 Frc consts -- 1.9215 2.9125 3.1956 IR Inten -- 61.0732 7.8634 6.4702 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.08 -0.05 -0.03 -0.04 -0.02 0.04 0.01 -0.01 2 6 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.14 -0.02 0.05 -0.01 -0.01 -0.01 0.00 -0.01 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 0.01 0.00 0.12 0.11 -0.14 -0.03 0.04 10 6 -0.01 -0.02 -0.01 0.09 -0.01 -0.06 0.06 0.09 0.05 11 6 -0.02 0.01 0.02 -0.13 -0.05 0.02 0.11 -0.05 -0.10 12 6 0.00 0.01 0.00 0.00 0.10 0.09 -0.10 -0.03 0.02 13 6 0.03 0.00 -0.01 0.12 0.03 -0.04 0.11 0.11 0.04 14 6 -0.03 -0.01 0.01 -0.08 -0.06 -0.02 0.07 -0.06 -0.08 15 1 0.07 -0.02 -0.06 0.13 -0.12 -0.16 -0.39 0.01 0.20 16 1 -0.01 -0.03 -0.02 -0.24 -0.27 -0.11 -0.41 -0.27 -0.03 17 1 0.01 -0.06 -0.06 0.03 -0.46 -0.42 -0.12 -0.03 0.03 18 1 0.14 -0.01 -0.08 0.27 -0.12 -0.25 -0.41 0.02 0.24 19 1 0.10 0.06 0.00 -0.13 -0.20 -0.10 -0.38 -0.24 -0.01 20 1 -0.39 -0.50 -0.01 0.25 0.15 -0.01 0.01 -0.03 -0.01 21 8 -0.05 0.03 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.09 -0.67 -0.14 0.00 0.00 0.00 0.01 -0.08 -0.01 49 50 51 A A A Frequencies -- 1646.9753 1667.5166 1815.8722 Red. masses -- 5.5771 5.5577 9.6190 Frc consts -- 8.9132 9.1051 18.6875 IR Inten -- 0.4976 0.5327 254.5949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.04 -0.01 0.01 -0.02 -0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.40 0.55 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.25 -0.34 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.19 -0.18 0.38 7 1 0.00 0.01 0.00 0.01 0.00 0.00 0.17 0.07 0.01 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.22 -0.21 0.21 0.08 -0.04 0.01 0.00 -0.01 10 6 0.07 0.16 0.11 -0.27 -0.16 0.01 0.00 0.00 0.00 11 6 0.09 -0.13 -0.17 0.25 0.03 -0.10 0.00 0.00 0.00 12 6 -0.03 0.26 0.25 -0.13 -0.05 0.02 0.00 0.00 0.00 13 6 -0.04 -0.16 -0.12 0.25 0.13 -0.01 0.00 0.00 0.00 14 6 -0.12 0.11 0.16 -0.27 -0.02 0.12 0.00 0.00 0.00 15 1 0.29 0.05 -0.09 0.29 -0.13 -0.25 0.00 0.00 0.00 16 1 0.21 0.01 -0.10 -0.22 -0.24 -0.09 0.00 0.00 0.00 17 1 0.01 -0.36 -0.33 -0.14 -0.03 0.05 0.00 0.00 0.00 18 1 -0.25 -0.10 0.04 -0.21 0.11 0.21 0.00 0.00 0.00 19 1 -0.26 -0.09 0.06 0.30 0.29 0.10 0.00 0.00 0.00 20 1 -0.18 -0.09 0.01 0.00 0.04 0.00 -0.02 0.05 0.00 21 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.05 0.01 -0.01 0.04 0.00 -0.03 0.20 -0.03 52 53 54 A A A Frequencies -- 3044.8179 3150.3008 3181.8502 Red. masses -- 1.0851 1.0865 1.0849 Frc consts -- 5.9272 6.3528 6.4712 IR Inten -- 17.8197 1.0332 0.8245 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.01 -0.06 -0.27 0.10 0.95 0.00 0.00 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.10 -0.06 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 0.25 0.35 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.56 0.17 -0.14 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.41 -0.25 19 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.15 0.15 0.22 20 1 -0.22 0.28 0.93 -0.01 0.02 0.06 0.00 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3190.3003 3199.4821 3209.1805 Red. masses -- 1.0882 1.0923 1.0962 Frc consts -- 6.5255 6.5879 6.6515 IR Inten -- 6.7886 31.5678 22.3431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.02 0.03 -0.03 0.03 0.04 0.02 -0.02 -0.03 11 6 -0.02 -0.03 -0.02 0.01 0.02 0.01 -0.02 -0.04 -0.03 12 6 -0.01 0.00 0.01 -0.04 -0.01 0.01 -0.05 -0.01 0.01 13 6 0.03 -0.03 -0.04 -0.02 0.02 0.03 -0.01 0.01 0.01 14 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 15 1 -0.07 -0.14 -0.08 0.09 0.17 0.10 0.12 0.23 0.13 16 1 -0.31 0.31 0.43 0.23 -0.23 -0.32 0.09 -0.10 -0.13 17 1 0.17 0.05 -0.04 0.49 0.15 -0.12 0.50 0.15 -0.13 18 1 0.21 0.39 0.24 -0.11 -0.19 -0.11 0.26 0.48 0.30 19 1 0.28 -0.28 -0.39 0.31 -0.31 -0.44 -0.22 0.22 0.31 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3218.9457 3682.4393 3699.5082 Red. masses -- 1.0938 1.0641 1.0653 Frc consts -- 6.6774 8.5017 8.5903 IR Inten -- 5.8985 86.3156 73.9336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.90 0.37 -0.21 0.08 0.03 -0.02 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.38 0.71 0.40 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.18 0.18 0.25 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.17 -0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.09 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.02 22 1 0.00 0.00 0.00 0.08 0.03 -0.04 -0.87 -0.27 0.39 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 35 and mass 78.91834 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 243.97351 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1859.018362 4468.226885 5669.192024 X 0.999468 0.032542 -0.002112 Y -0.032491 0.999251 0.021037 Z 0.002795 -0.020957 0.999776 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04659 0.01938 0.01528 Rotational constants (GHZ): 0.97080 0.40391 0.31834 Zero-point vibrational energy 440173.2 (Joules/Mol) 105.20393 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.50 76.95 98.47 112.09 235.38 (Kelvin) 243.17 323.89 351.33 396.24 454.60 582.28 600.26 687.97 760.54 822.31 838.98 874.06 913.28 951.26 990.22 1026.94 1112.46 1144.24 1197.70 1236.91 1317.89 1358.10 1393.88 1433.08 1466.28 1519.09 1531.72 1552.28 1608.00 1672.99 1700.08 1717.36 1745.33 1759.37 1806.33 1845.68 1961.83 1970.63 1979.99 2043.36 2090.15 2162.76 2227.16 2369.63 2399.18 2612.63 4380.81 4532.57 4577.97 4590.12 4603.34 4617.29 4631.34 5298.20 5322.76 Zero-point correction= 0.167653 (Hartree/Particle) Thermal correction to Energy= 0.179676 Thermal correction to Enthalpy= 0.180620 Thermal correction to Gibbs Free Energy= 0.127212 Sum of electronic and zero-point Energies= -3145.589165 Sum of electronic and thermal Energies= -3145.577142 Sum of electronic and thermal Enthalpies= -3145.576198 Sum of electronic and thermal Free Energies= -3145.629606 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.749 44.569 112.407 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.377 Rotational 0.889 2.981 32.221 Vibrational 110.971 38.607 37.809 Vibration 1 0.594 1.982 5.518 Vibration 2 0.596 1.976 4.684 Vibration 3 0.598 1.969 4.198 Vibration 4 0.599 1.964 3.943 Vibration 5 0.623 1.887 2.508 Vibration 6 0.625 1.881 2.446 Vibration 7 0.650 1.803 1.918 Vibration 8 0.660 1.772 1.772 Vibration 9 0.677 1.719 1.562 Vibration 10 0.703 1.643 1.331 Vibration 11 0.770 1.460 0.946 Vibration 12 0.780 1.433 0.902 Vibration 13 0.835 1.298 0.715 Vibration 14 0.884 1.187 0.590 Vibration 15 0.928 1.093 0.501 Vibration 16 0.940 1.068 0.480 Vibration 17 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.306515D-58 -58.513548 -134.732423 Total V=0 0.399369D+19 18.601374 42.831247 Vib (Bot) 0.833041D-73 -73.079334 -168.271384 Vib (Bot) 1 0.589702D+01 0.770633 1.774448 Vib (Bot) 2 0.386389D+01 0.587025 1.351674 Vib (Bot) 3 0.301416D+01 0.479167 1.103322 Vib (Bot) 4 0.264433D+01 0.422316 0.972418 Vib (Bot) 5 0.123435D+01 0.091438 0.210544 Vib (Bot) 6 0.119274D+01 0.076545 0.176252 Vib (Bot) 7 0.876779D+00 -0.057110 -0.131500 Vib (Bot) 8 0.801451D+00 -0.096123 -0.221332 Vib (Bot) 9 0.699798D+00 -0.155027 -0.356964 Vib (Bot) 10 0.596383D+00 -0.224475 -0.516872 Vib (Bot) 11 0.438885D+00 -0.357649 -0.823517 Vib (Bot) 12 0.421770D+00 -0.374924 -0.863295 Vib (Bot) 13 0.350320D+00 -0.455535 -1.048908 Vib (Bot) 14 0.302943D+00 -0.518639 -1.194210 Vib (Bot) 15 0.268874D+00 -0.570451 -1.313511 Vib (Bot) 16 0.260505D+00 -0.584184 -1.345133 Vib (Bot) 17 0.243895D+00 -0.612797 -1.411017 Vib (V=0) 0.108540D+05 4.035589 9.292287 Vib (V=0) 1 0.641818D+01 0.807412 1.859135 Vib (V=0) 2 0.439611D+01 0.643068 1.480719 Vib (V=0) 3 0.355535D+01 0.550883 1.268454 Vib (V=0) 4 0.319119D+01 0.503952 1.160393 Vib (V=0) 5 0.183177D+01 0.262872 0.605284 Vib (V=0) 6 0.179330D+01 0.253653 0.584058 Vib (V=0) 7 0.150933D+01 0.178783 0.411664 Vib (V=0) 8 0.144463D+01 0.159756 0.367852 Vib (V=0) 9 0.136007D+01 0.133561 0.307535 Vib (V=0) 10 0.127825D+01 0.106616 0.245492 Vib (V=0) 11 0.116530D+01 0.066437 0.152976 Vib (V=0) 12 0.115413D+01 0.062256 0.143349 Vib (V=0) 13 0.111051D+01 0.045523 0.104821 Vib (V=0) 14 0.108461D+01 0.035276 0.081225 Vib (V=0) 15 0.106771D+01 0.028453 0.065515 Vib (V=0) 16 0.106379D+01 0.026857 0.061841 Vib (V=0) 17 0.105631D+01 0.023793 0.054785 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.149785D+09 8.175469 18.824714 Rotational 0.245650D+07 6.390316 14.714247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030218 0.000012759 -0.000020337 2 6 -0.000006351 -0.000018495 0.000010228 3 6 0.000005336 0.000003118 0.000048541 4 8 0.000002774 0.000008235 -0.000000375 5 8 0.000009059 -0.000007145 -0.000032325 6 1 -0.000003695 -0.000001790 0.000006132 7 1 -0.000005429 0.000000603 -0.000001030 8 35 0.000001966 -0.000003423 -0.000011210 9 6 0.000004825 0.000003575 0.000007624 10 6 -0.000003991 0.000008843 -0.000006770 11 6 0.000002858 0.000004499 -0.000003746 12 6 0.000016008 -0.000002331 0.000005013 13 6 0.000001507 -0.000012115 -0.000000600 14 6 -0.000012889 -0.000002955 0.000007385 15 1 -0.000000400 0.000003633 0.000003321 16 1 -0.000008670 0.000001975 0.000006537 17 1 -0.000005975 -0.000003958 -0.000003195 18 1 0.000001314 -0.000004364 -0.000009147 19 1 0.000012558 -0.000000322 -0.000002242 20 1 0.000008543 -0.000000424 -0.000001863 21 8 -0.000016181 0.000004725 -0.000013617 22 1 0.000027051 0.000005356 0.000011676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048541 RMS 0.000011489 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029529 RMS 0.000006876 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00227 0.00346 0.00503 0.01576 0.01610 Eigenvalues --- 0.01728 0.01751 0.02104 0.02150 0.02363 Eigenvalues --- 0.02501 0.02695 0.02764 0.02820 0.03584 Eigenvalues --- 0.04975 0.05037 0.05451 0.06837 0.07482 Eigenvalues --- 0.09220 0.11058 0.11604 0.12088 0.12524 Eigenvalues --- 0.12995 0.14149 0.15427 0.15885 0.17645 Eigenvalues --- 0.18304 0.19071 0.19318 0.19623 0.19942 Eigenvalues --- 0.20917 0.22793 0.24369 0.26357 0.29629 Eigenvalues --- 0.30821 0.31322 0.32527 0.35138 0.35867 Eigenvalues --- 0.35972 0.36169 0.36259 0.36698 0.38901 Eigenvalues --- 0.42014 0.42100 0.42424 0.44509 0.47380 Eigenvalues --- 0.47496 0.49580 0.49761 0.51440 0.86507 Angle between quadratic step and forces= 75.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030217 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92413 0.00002 0.00000 0.00013 0.00013 2.92426 R2 2.86482 -0.00001 0.00000 -0.00004 -0.00004 2.86479 R3 2.07505 0.00001 0.00000 0.00003 0.00003 2.07508 R4 2.68554 0.00001 0.00000 -0.00002 -0.00002 2.68552 R5 2.87124 0.00002 0.00000 0.00007 0.00007 2.87132 R6 2.06098 0.00000 0.00000 0.00002 0.00002 2.06100 R7 3.75525 0.00000 0.00000 -0.00005 -0.00005 3.75520 R8 2.29809 0.00000 0.00000 0.00002 0.00002 2.29811 R9 2.53791 -0.00003 0.00000 -0.00009 -0.00009 2.53782 R10 1.84500 0.00000 0.00000 0.00000 0.00000 1.84500 R11 2.64350 0.00000 0.00000 -0.00001 -0.00001 2.64349 R12 2.64628 0.00000 0.00000 0.00000 0.00000 2.64628 R13 2.63716 0.00000 0.00000 -0.00001 -0.00001 2.63716 R14 2.05319 0.00001 0.00000 0.00002 0.00002 2.05321 R15 2.63710 -0.00001 0.00000 -0.00001 -0.00001 2.63708 R16 2.05360 0.00001 0.00000 0.00001 0.00001 2.05362 R17 2.63876 0.00000 0.00000 -0.00001 -0.00001 2.63875 R18 2.05373 0.00001 0.00000 0.00002 0.00002 2.05375 R19 2.63563 0.00000 0.00000 -0.00001 -0.00001 2.63562 R20 2.05391 0.00001 0.00000 0.00002 0.00002 2.05393 R21 2.05110 0.00000 0.00000 0.00002 0.00002 2.05112 R22 1.83966 0.00003 0.00000 0.00007 0.00007 1.83973 A1 1.95637 -0.00001 0.00000 -0.00010 -0.00010 1.95626 A2 1.87970 0.00000 0.00000 -0.00007 -0.00007 1.87963 A3 1.87808 0.00001 0.00000 0.00016 0.00016 1.87824 A4 1.91595 0.00001 0.00000 0.00002 0.00002 1.91597 A5 1.89762 0.00000 0.00000 0.00002 0.00002 1.89764 A6 1.93621 -0.00001 0.00000 -0.00002 -0.00002 1.93619 A7 1.96094 0.00002 0.00000 0.00012 0.00012 1.96106 A8 1.94416 -0.00001 0.00000 -0.00006 -0.00006 1.94410 A9 1.93542 -0.00001 0.00000 -0.00012 -0.00012 1.93530 A10 1.92357 -0.00001 0.00000 -0.00005 -0.00005 1.92352 A11 1.85223 0.00000 0.00000 0.00009 0.00009 1.85233 A12 1.84171 0.00000 0.00000 0.00002 0.00002 1.84173 A13 2.17341 0.00000 0.00000 -0.00003 -0.00003 2.17338 A14 1.96167 0.00001 0.00000 0.00004 0.00004 1.96171 A15 2.14802 0.00000 0.00000 -0.00001 -0.00001 2.14801 A16 1.86284 0.00001 0.00000 0.00006 0.00006 1.86291 A17 2.10905 -0.00001 0.00000 -0.00004 -0.00004 2.10901 A18 2.09428 0.00001 0.00000 0.00004 0.00004 2.09431 A19 2.07978 0.00000 0.00000 0.00000 0.00000 2.07978 A20 2.10246 0.00000 0.00000 0.00002 0.00002 2.10248 A21 2.08901 -0.00001 0.00000 -0.00007 -0.00007 2.08894 A22 2.09171 0.00001 0.00000 0.00005 0.00005 2.09176 A23 2.09664 0.00000 0.00000 -0.00003 -0.00003 2.09661 A24 2.08927 0.00000 0.00000 0.00003 0.00003 2.08930 A25 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A26 2.08868 0.00000 0.00000 0.00002 0.00002 2.08871 A27 2.09711 0.00000 0.00000 -0.00002 -0.00002 2.09709 A28 2.09738 0.00000 0.00000 0.00000 0.00000 2.09737 A29 2.09792 0.00000 0.00000 0.00000 0.00000 2.09792 A30 2.09597 0.00000 0.00000 -0.00001 -0.00001 2.09596 A31 2.08928 0.00000 0.00000 0.00001 0.00001 2.08929 A32 2.10087 0.00000 0.00000 -0.00002 -0.00002 2.10085 A33 2.08231 0.00000 0.00000 0.00000 0.00000 2.08230 A34 2.09975 0.00000 0.00000 0.00002 0.00002 2.09976 A35 1.84541 0.00001 0.00000 0.00002 0.00002 1.84543 D1 -3.01694 0.00000 0.00000 0.00024 0.00024 -3.01670 D2 -0.84897 0.00000 0.00000 0.00022 0.00022 -0.84875 D3 1.19663 -0.00001 0.00000 0.00012 0.00012 1.19675 D4 1.15699 0.00000 0.00000 0.00033 0.00033 1.15731 D5 -2.95823 0.00000 0.00000 0.00031 0.00031 -2.95792 D6 -0.91263 0.00000 0.00000 0.00021 0.00021 -0.91242 D7 -0.93141 0.00001 0.00000 0.00031 0.00031 -0.93110 D8 1.23656 0.00001 0.00000 0.00028 0.00028 1.23685 D9 -3.00103 0.00000 0.00000 0.00019 0.00019 -3.00084 D10 -1.66254 0.00000 0.00000 -0.00037 -0.00037 -1.66291 D11 1.46524 0.00000 0.00000 -0.00037 -0.00037 1.46487 D12 0.42563 0.00000 0.00000 -0.00051 -0.00051 0.42512 D13 -2.72978 0.00000 0.00000 -0.00051 -0.00051 -2.73029 D14 2.54660 0.00000 0.00000 -0.00052 -0.00052 2.54608 D15 -0.60881 -0.00001 0.00000 -0.00051 -0.00051 -0.60932 D16 1.20166 0.00000 0.00000 -0.00062 -0.00062 1.20104 D17 -2.95895 0.00000 0.00000 -0.00064 -0.00064 -2.95959 D18 -0.85041 0.00000 0.00000 -0.00062 -0.00062 -0.85103 D19 -0.17655 0.00000 0.00000 0.00045 0.00045 -0.17610 D20 2.95139 0.00000 0.00000 0.00039 0.00039 2.95178 D21 -2.35589 0.00000 0.00000 0.00048 0.00048 -2.35541 D22 0.77205 0.00000 0.00000 0.00043 0.00043 0.77248 D23 1.94139 0.00000 0.00000 0.00043 0.00043 1.94182 D24 -1.21386 0.00000 0.00000 0.00038 0.00038 -1.21348 D25 3.12761 0.00000 0.00000 0.00007 0.00007 3.12768 D26 -0.02741 0.00000 0.00000 0.00001 0.00001 -0.02739 D27 3.12040 0.00000 0.00000 0.00001 0.00001 3.12042 D28 -0.01697 0.00000 0.00000 0.00002 0.00002 -0.01695 D29 -0.00749 0.00000 0.00000 0.00001 0.00001 -0.00748 D30 3.13832 0.00000 0.00000 0.00002 0.00002 3.13834 D31 -3.12358 0.00000 0.00000 0.00000 0.00000 -3.12359 D32 0.04272 0.00000 0.00000 0.00010 0.00010 0.04281 D33 0.00443 0.00000 0.00000 0.00000 0.00000 0.00442 D34 -3.11246 0.00000 0.00000 0.00010 0.00010 -3.11236 D35 0.00435 0.00000 0.00000 -0.00002 -0.00002 0.00433 D36 3.13956 0.00000 0.00000 -0.00001 -0.00001 3.13955 D37 -3.14147 0.00000 0.00000 -0.00003 -0.00003 -3.14149 D38 -0.00625 0.00000 0.00000 -0.00002 -0.00002 -0.00627 D39 0.00193 0.00000 0.00000 0.00002 0.00002 0.00194 D40 3.13691 0.00000 0.00000 0.00002 0.00002 3.13692 D41 -3.13326 0.00000 0.00000 0.00001 0.00001 -3.13325 D42 0.00172 0.00000 0.00000 0.00001 0.00001 0.00173 D43 -0.00498 0.00000 0.00000 -0.00001 -0.00001 -0.00499 D44 3.13139 0.00000 0.00000 0.00003 0.00003 3.13142 D45 -3.13996 0.00000 0.00000 -0.00001 -0.00001 -3.13997 D46 -0.00358 0.00000 0.00000 0.00003 0.00003 -0.00356 D47 0.00178 0.00000 0.00000 0.00000 0.00000 0.00178 D48 3.11842 0.00000 0.00000 -0.00010 -0.00010 3.11832 D49 -3.13461 0.00000 0.00000 -0.00004 -0.00004 -3.13464 D50 -0.01797 0.00000 0.00000 -0.00014 -0.00014 -0.01811 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001251 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-1.871430D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5474 -DE/DX = 0.0 ! ! R2 R(1,9) 1.516 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,21) 1.4211 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5194 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0906 -DE/DX = 0.0 ! ! R7 R(2,8) 1.9872 -DE/DX = 0.0 ! ! R8 R(3,4) 1.2161 -DE/DX = 0.0 ! ! R9 R(3,5) 1.343 -DE/DX = 0.0 ! ! R10 R(5,6) 0.9763 -DE/DX = 0.0 ! ! R11 R(9,10) 1.3989 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4004 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3955 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0865 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3955 -DE/DX = 0.0 ! ! R16 R(11,18) 1.0867 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3964 -DE/DX = 0.0 ! ! R18 R(12,17) 1.0868 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3947 -DE/DX = 0.0 ! ! R20 R(13,16) 1.0869 -DE/DX = 0.0 ! ! R21 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R22 R(21,22) 0.9735 -DE/DX = 0.0 ! ! A1 A(2,1,9) 112.0915 -DE/DX = 0.0 ! ! A2 A(2,1,20) 107.6988 -DE/DX = 0.0 ! ! A3 A(2,1,21) 107.6063 -DE/DX = 0.0 ! ! A4 A(9,1,20) 109.7758 -DE/DX = 0.0 ! ! A5 A(9,1,21) 108.7257 -DE/DX = 0.0 ! ! A6 A(20,1,21) 110.9368 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3538 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.3922 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.8912 -DE/DX = 0.0 ! ! A10 A(3,2,7) 110.2123 -DE/DX = 0.0 ! ! A11 A(3,2,8) 106.125 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.5223 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.5273 -DE/DX = 0.0 ! ! A14 A(2,3,5) 112.3956 -DE/DX = 0.0 ! ! A15 A(4,3,5) 123.0723 -DE/DX = 0.0 ! ! A16 A(3,5,6) 106.733 -DE/DX = 0.0 ! ! A17 A(1,9,10) 120.8395 -DE/DX = 0.0 ! ! A18 A(1,9,14) 119.9932 -DE/DX = 0.0 ! ! A19 A(10,9,14) 119.1626 -DE/DX = 0.0 ! ! A20 A(9,10,11) 120.462 -DE/DX = 0.0 ! ! A21 A(9,10,19) 119.6914 -DE/DX = 0.0 ! ! A22 A(11,10,19) 119.8461 -DE/DX = 0.0 ! ! A23 A(10,11,12) 120.1284 -DE/DX = 0.0 ! ! A24 A(10,11,18) 119.7064 -DE/DX = 0.0 ! ! A25 A(12,11,18) 120.1642 -DE/DX = 0.0 ! ! A26 A(11,12,13) 119.6727 -DE/DX = 0.0 ! ! A27 A(11,12,17) 120.1554 -DE/DX = 0.0 ! ! A28 A(13,12,17) 120.1708 -DE/DX = 0.0 ! ! A29 A(12,13,14) 120.202 -DE/DX = 0.0 ! ! A30 A(12,13,16) 120.0902 -DE/DX = 0.0 ! ! A31 A(14,13,16) 119.7072 -DE/DX = 0.0 ! ! A32 A(9,14,13) 120.3708 -DE/DX = 0.0 ! ! A33 A(9,14,15) 119.3074 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.3066 -DE/DX = 0.0 ! ! A35 A(1,21,22) 105.7343 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -172.858 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -48.6425 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 68.5616 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 66.2904 -DE/DX = 0.0 ! ! D5 D(20,1,2,7) -169.494 -DE/DX = 0.0 ! ! D6 D(20,1,2,8) -52.29 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -53.3658 -DE/DX = 0.0 ! ! D8 D(21,1,2,7) 70.8498 -DE/DX = 0.0 ! ! D9 D(21,1,2,8) -171.9462 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -95.2566 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 83.952 -DE/DX = 0.0 ! ! D12 D(20,1,9,10) 24.3867 -DE/DX = 0.0 ! ! D13 D(20,1,9,14) -156.4047 -DE/DX = 0.0 ! ! D14 D(21,1,9,10) 145.9094 -DE/DX = 0.0 ! ! D15 D(21,1,9,14) -34.882 -DE/DX = 0.0 ! ! D16 D(2,1,21,22) 68.8503 -DE/DX = 0.0 ! ! D17 D(9,1,21,22) -169.5356 -DE/DX = 0.0 ! ! D18 D(20,1,21,22) -48.7251 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -10.1156 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) 169.1019 -DE/DX = 0.0 ! ! D21 D(7,2,3,4) -134.9824 -DE/DX = 0.0 ! ! D22 D(7,2,3,5) 44.2351 -DE/DX = 0.0 ! ! D23 D(8,2,3,4) 111.2333 -DE/DX = 0.0 ! ! D24 D(8,2,3,5) -69.5492 -DE/DX = 0.0 ! ! D25 D(2,3,5,6) 179.1989 -DE/DX = 0.0 ! ! D26 D(4,3,5,6) -1.5704 -DE/DX = 0.0 ! ! D27 D(1,9,10,11) 178.786 -DE/DX = 0.0 ! ! D28 D(1,9,10,19) -0.9725 -DE/DX = 0.0 ! ! D29 D(14,9,10,11) -0.4291 -DE/DX = 0.0 ! ! D30 D(14,9,10,19) 179.8124 -DE/DX = 0.0 ! ! D31 D(1,9,14,13) -178.9682 -DE/DX = 0.0 ! ! D32 D(1,9,14,15) 2.4474 -DE/DX = 0.0 ! ! D33 D(10,9,14,13) 0.2536 -DE/DX = 0.0 ! ! D34 D(10,9,14,15) -178.3307 -DE/DX = 0.0 ! ! D35 D(9,10,11,12) 0.2491 -DE/DX = 0.0 ! ! D36 D(9,10,11,18) 179.8838 -DE/DX = 0.0 ! ! D37 D(19,10,11,12) -179.9928 -DE/DX = 0.0 ! ! D38 D(19,10,11,18) -0.3581 -DE/DX = 0.0 ! ! D39 D(10,11,12,13) 0.1104 -DE/DX = 0.0 ! ! D40 D(10,11,12,17) 179.7315 -DE/DX = 0.0 ! ! D41 D(18,11,12,13) -179.5226 -DE/DX = 0.0 ! ! D42 D(18,11,12,17) 0.0985 -DE/DX = 0.0 ! ! D43 D(11,12,13,14) -0.2853 -DE/DX = 0.0 ! ! D44 D(11,12,13,16) 179.4156 -DE/DX = 0.0 ! ! D45 D(17,12,13,14) -179.9062 -DE/DX = 0.0 ! ! D46 D(17,12,13,16) -0.2053 -DE/DX = 0.0 ! ! D47 D(12,13,14,9) 0.1023 -DE/DX = 0.0 ! ! D48 D(12,13,14,15) 178.6724 -DE/DX = 0.0 ! ! D49 D(16,13,14,9) -179.5998 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 156 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Aug 8 06:22:03 2018.